GENERAL INFO
Title:
Int2a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21885
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C33H35AuP
Calculation type:
Geometry optimization Minimum
Method(s):
RM06 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
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:
-1754.52088294
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3243
21.3475
-6.5005
23.1942
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.3292
-91.3462
-147.9717
35.5528
5.8235
-25.9013
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1754.52088294
Eh
Zero-point correction
0.581068
Eh
Thermal correction to Energy
0.616372
Eh
Thermal correction to Enthalpy
0.617316
Eh
Thermal correction to Gibbs Free Energy
0.510635
Eh
Sum of electronic and zero-point Energies
-1753.939815
Eh
Sum of electronic and thermal Energies
-1753.904511
Eh
Sum of electronic and thermal Enthalpies
-1753.903567
Eh
Sum of electronic and thermal Free Energies
-1754.010248
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1346
28.3168
29.2663
35.1973
38.7572
42.0186
46.5190
51.9030
58.1696
58.4886
62.6777
67.8976
92.0558
94.2903
95.3697
101.9596
106.8531
130.2626
139.7843
145.9975
165.5264
171.9164
176.5794
193.5662
206.1438
213.4094
221.5966
249.4113
252.3433
274.8859
282.1274
292.3348
298.0432
305.2866
314.2237
325.5180
331.4417
348.5786
372.4576
412.3385
417.5188
423.2713
429.3412
442.6508
476.2294
488.7781
498.6868
528.0011
538.8232
547.8319
570.0696
619.3615
624.3705
624.6546
627.6014
628.8211
637.8425
646.5474
673.6230
700.0412
704.9797
707.2085
711.5836
718.5953
750.3200
754.1420
768.1479
772.0308
774.4797
776.7183
782.8668
791.3515
827.5325
838.7640
850.4932
852.3550
852.8143
856.8621
857.8394
863.1733
864.5876
881.1981
890.5621
905.2082
927.6513
936.7881
937.1730
943.8805
961.8007
964.7062
969.9226
971.4700
973.0012
976.2247
982.1082
994.8701
997.6711
999.0540
1005.8289
1006.5660
1006.8575
1010.1892
1013.4841
1026.3350
1033.0833
1049.8608
1054.4882
1056.2898
1057.6413
1061.2911
1084.5364
1103.2101
1106.9031
1111.6503
1114.0675
1155.4916
1155.9904
1157.2254
1164.4018
1185.7837
1188.1144
1189.9035
1193.7507
1202.9603
1213.7341
1232.6378
1251.7946
1265.8717
1274.5994
1298.6180
1311.9028
1316.1043
1316.3059
1319.9327
1330.5957
1336.5831
1350.9632
1352.6650
1361.2347
1364.9675
1369.4825
1371.9596
1385.8508
1389.2368
1418.3202
1427.6889
1430.9156
1440.1197
1444.3340
1446.6368
1453.4942
1472.1395
1478.4814
1486.8045
1487.3387
1515.2386
1525.9033
1537.4665
1538.0755
1555.8615
1634.8017
1639.8108
1647.2625
1649.1562
1664.2884
1669.5216
1671.2049
1671.5197
1713.4620
3038.0041
3044.6194
3047.5993
3077.1704
3128.0618
3132.4466
3136.4430
3142.4797
3147.5376
3149.2976
3156.5016
3157.8580
3160.1281
3165.5597
3168.4554
3170.5466
3173.7461
3174.3344
3178.8286
3179.4327
3181.4265
3182.5505
3183.8486
3187.3252
3187.9441
3188.7591
3188.9254
3194.2307
3196.4711
3199.1316
3199.9415
3202.3862
3203.1824
3207.8140
3210.6660
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3244
21.3475
-6.5005
23.1942
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.3292
-91.3461
-147.9717
35.5529
5.8236
-25.9012
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