GENERAL INFO
Title:
TS1a_Int2a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21900
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C19H23AuP
Calculation type:
Geometry optimization Minimum
Method(s):
RM06 - Grimme-D3
Temperature
298.150 298.150 K
Pressure
1.00000 1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Frozen section
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1214.17713884
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0672
2.9767
-3.8227
4.9611
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.0763
-116.3179
-121.6545
0.0010
13.4147
3.9789
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1214.17713884
Eh
Zero-point correction
0.358522
Eh
Thermal correction to Energy
0.382707
Eh
Thermal correction to Enthalpy
0.383651
Eh
Thermal correction to Gibbs Free Energy
0.300759
Eh
Sum of electronic and zero-point Energies
-1213.818616
Eh
Sum of electronic and thermal Energies
-1213.794432
Eh
Sum of electronic and thermal Enthalpies
-1213.793488
Eh
Sum of electronic and thermal Free Energies
-1213.876380
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-341.1871
20.8392
25.9992
35.0520
36.8733
41.5779
54.7794
63.0894
82.5684
104.5338
108.5958
128.2193
141.5745
153.8820
161.7904
170.3921
173.6483
182.5889
196.4094
220.9003
228.4719
242.3921
248.5969
289.0916
292.8709
319.5856
343.0112
412.1654
414.4224
470.1413
484.1533
493.5606
532.4990
556.3142
623.7190
627.7220
635.2574
648.5665
694.8241
701.9769
702.1989
756.2664
772.4713
773.3103
777.5615
787.3035
808.1219
821.5290
840.5713
853.7059
855.5606
857.3115
864.5847
878.6012
888.6675
915.6682
925.4316
941.5721
957.3359
962.4893
967.1253
975.9154
979.8845
999.4497
1004.8279
1005.4131
1005.9782
1027.2380
1057.0034
1061.3723
1109.6864
1114.3950
1156.8247
1159.4603
1190.5884
1197.3873
1234.5454
1265.8601
1314.6828
1315.7695
1317.6460
1323.0645
1331.6038
1356.9668
1369.6739
1374.2200
1388.7251
1419.5354
1422.6377
1424.2286
1430.4399
1435.6005
1439.3004
1479.1209
1486.9778
1527.7595
1542.3936
1636.2412
1645.9608
1662.7528
1665.6470
1671.7992
1767.4088
3043.5980
3046.2554
3047.3539
3141.8269
3144.4765
3146.0518
3147.0745
3155.6890
3156.8796
3159.1336
3159.2548
3169.5641
3177.9553
3181.2493
3186.0348
3191.0768
3194.1254
3196.5528
3200.7724
3206.7799
3208.3836
3230.3813
3316.6325
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0672
2.9767
-3.8227
4.9611
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.0763
-116.3179
-121.6545
0.0011
13.4147
3.9789
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1214.17912493
Eh
Zero-point correction
0.359417
Eh
Thermal correction to Energy
0.383357
Eh
Thermal correction to Enthalpy
0.384301
Eh
Thermal correction to Gibbs Free Energy
0.301562
Eh
Sum of electronic and zero-point Energies
-1213.819708
Eh
Sum of electronic and thermal Energies
-1213.795768
Eh
Sum of electronic and thermal Enthalpies
-1213.794824
Eh
Sum of electronic and thermal Free Energies
-1213.877563
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-285.3601
9.8691
28.3788
31.0138
36.5947
45.4234
57.1262
64.0273
94.3975
111.2026
113.5791
144.4474
145.5362
151.8965
157.1614
173.4123
177.7882
188.3347
224.4901
226.0036
247.7322
249.9174
258.5411
290.7791
302.0464
318.4788
339.6297
411.6431
415.6200
467.2159
496.7239
513.9603
537.4418
556.4932
623.1424
624.8487
627.7642
646.3825
699.0709
699.4419
703.2007
758.0516
769.3573
773.0589
778.6361
799.3845
835.2690
842.8953
849.6546
853.5020
857.8610
860.4217
867.7066
884.5967
891.4010
930.8632
939.9506
951.0339
964.6485
966.7485
972.9015
976.3419
978.7371
1002.1717
1005.3943
1006.3092
1006.7906
1028.1318
1057.3651
1060.4649
1109.4579
1114.9257
1157.4067
1158.9806
1191.2190
1198.4705
1235.7965
1276.6179
1315.5291
1321.6036
1324.7928
1329.0108
1337.3857
1357.2241
1373.6436
1379.9706
1398.6389
1417.2892
1425.4681
1428.4825
1434.1979
1438.0455
1447.2495
1480.4304
1489.2965
1528.4166
1543.6053
1638.6413
1646.7256
1665.0864
1670.2749
1670.7969
1742.8389
3043.1672
3045.5615
3048.2574
3143.9658
3145.2260
3148.3601
3155.5957
3156.7377
3158.3949
3160.7953
3173.3457
3175.4753
3176.0477
3185.1756
3186.6411
3193.5839
3195.4706
3200.1459
3203.5268
3203.8829
3208.2911
3209.1237
3321.2850
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8765
3.7828
-3.2826
5.3485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.8980
-114.6557
-123.3401
-2.1906
6.2083
3.4610
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