GENERAL INFO
Title:
B2aiso_OtherSide
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88243
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C16H22AuNO2P
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:
-1305.17628729
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2323
-7.6037
4.3578
9.3410
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.1491
-134.3497
-103.1291
1.6098
20.7137
-17.6480
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1305.17628729
Eh
Zero-point correction
0.352669
Eh
Thermal correction to Energy
0.376563
Eh
Thermal correction to Enthalpy
0.377507
Eh
Thermal correction to Gibbs Free Energy
0.295746
Eh
Sum of electronic and zero-point Energies
-1304.823618
Eh
Sum of electronic and thermal Energies
-1304.799725
Eh
Sum of electronic and thermal Enthalpies
-1304.798780
Eh
Sum of electronic and thermal Free Energies
-1304.880541
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9610
27.5403
35.8168
38.0111
41.8821
46.8401
64.9575
78.1477
106.5736
138.4045
151.9972
155.3987
160.2969
173.6009
187.5319
188.6798
192.3206
202.6650
217.0569
222.6183
249.8820
256.8038
260.4494
318.4167
322.8269
338.8438
348.4333
418.5768
422.6967
473.2096
496.4111
524.9895
540.0794
583.0552
598.4002
633.8309
657.0552
666.5736
698.7576
711.0205
725.5957
738.9140
742.1009
765.2618
805.2861
820.4327
856.3693
865.1414
883.5375
884.7045
899.6084
926.7387
935.5442
952.1374
975.5364
986.3165
987.4066
997.5908
999.8479
1002.4633
1012.2763
1030.6828
1050.1634
1057.6383
1077.6626
1106.9429
1115.6410
1160.5463
1169.2672
1184.4856
1195.6659
1216.2364
1233.0258
1254.6921
1317.2450
1334.5479
1348.6514
1350.9944
1353.2208
1365.1160
1370.9674
1371.6372
1377.5957
1405.3599
1460.9428
1475.9916
1478.3619
1479.0240
1482.1453
1487.4515
1488.3395
1489.8213
1496.4779
1502.3770
1507.5557
1539.6482
1619.2512
1645.1748
1654.1428
1732.6851
1887.6884
3048.4773
3058.2453
3060.2627
3062.1288
3063.3561
3082.2092
3122.2983
3145.3368
3146.8336
3148.1537
3148.7401
3153.3033
3153.7151
3157.6404
3172.5403
3176.7939
3184.7915
3195.7883
3203.4089
3210.5542
3213.3750
3284.4376
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2323
-7.6037
4.3578
9.3410
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.1491
-134.3497
-103.1292
1.6098
20.7137
-17.6480
Report data
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