GENERAL INFO
Title:
C3aiso
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88214
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C21H24AuNO2P
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - 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
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1496.91347700
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6289
1.6766
-2.5994
4.0594
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.6064
-155.0742
-75.9497
10.4418
5.9306
-0.5011
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1496.91347700
Eh
Zero-point correction
0.407112
Eh
Thermal correction to Energy
0.432894
Eh
Thermal correction to Enthalpy
0.433838
Eh
Thermal correction to Gibbs Free Energy
0.348248
Eh
Sum of electronic and zero-point Energies
-1496.506365
Eh
Sum of electronic and thermal Energies
-1496.480583
Eh
Sum of electronic and thermal Enthalpies
-1496.479639
Eh
Sum of electronic and thermal Free Energies
-1496.565229
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.9653
31.3709
33.3935
37.7915
46.5950
56.0514
63.6135
75.3063
80.8214
125.7469
142.9857
145.0217
150.3333
170.3791
185.2891
192.9189
197.9383
211.6144
216.0461
223.8136
248.1507
250.2036
259.1263
285.7133
309.4925
340.2711
345.8590
364.4672
402.2849
413.9135
420.3434
449.0134
487.9851
513.5896
541.8203
580.9366
593.4113
608.5713
628.2845
632.5470
661.6599
666.0393
675.4835
698.0291
712.2134
717.0613
741.1242
743.8626
745.1094
767.0581
770.9384
787.9954
810.9747
823.8999
825.8904
837.9957
855.5342
858.4601
884.2395
886.4367
905.5024
917.5752
937.0189
967.8860
968.5695
977.1600
989.1438
990.9976
999.9386
1004.2528
1006.6354
1012.2759
1016.2473
1019.5632
1047.8894
1054.7188
1062.6433
1064.4122
1078.6157
1118.9004
1131.1189
1135.5519
1192.9460
1201.2234
1201.5863
1204.8514
1216.9141
1234.0676
1240.3165
1265.7437
1271.9292
1290.9797
1307.5875
1339.5850
1348.3822
1352.1520
1353.5136
1354.5247
1361.4212
1374.3050
1378.9635
1388.5645
1410.9506
1433.6113
1474.9091
1476.9605
1478.1020
1486.4004
1488.2164
1496.2571
1499.6576
1508.1252
1535.1069
1546.1763
1547.7203
1637.8665
1641.1681
1655.1555
1657.2637
1893.0908
3063.2880
3064.7894
3065.5390
3074.9549
3087.5025
3150.7080
3151.9169
3152.3753
3157.6956
3158.3747
3159.8483
3171.1195
3181.5788
3198.1601
3200.6071
3201.5698
3202.8836
3207.9537
3209.6988
3219.7839
3221.6052
3229.3634
3235.6553
3237.5584
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6289
1.6767
-2.5994
4.0594
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.6064
-155.0743
-75.9497
10.4418
5.9307
-0.5010
Report data
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