GENERAL INFO
Title:
B2aiso
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88244
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:
-1305.16831090
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5800
0.0484
6.0343
7.5758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.6062
-131.6063
-57.8671
6.4733
28.3866
6.4471
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1305.16831090
Eh
Zero-point correction
0.353196
Eh
Thermal correction to Energy
0.376629
Eh
Thermal correction to Enthalpy
0.377573
Eh
Thermal correction to Gibbs Free Energy
0.297984
Eh
Sum of electronic and zero-point Energies
-1304.815115
Eh
Sum of electronic and thermal Energies
-1304.791682
Eh
Sum of electronic and thermal Enthalpies
-1304.790738
Eh
Sum of electronic and thermal Free Energies
-1304.870327
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2947
28.1988
32.4647
50.0574
58.1405
63.9621
73.8952
105.2046
127.8842
146.7428
159.9034
178.1616
181.2097
185.1777
188.6570
200.2452
210.2365
216.4846
228.1371
241.5303
248.6383
252.1842
292.2504
305.8850
330.6957
341.4179
349.1266
392.1497
420.4337
486.8542
506.5129
510.2811
590.8445
600.9950
628.9990
636.1485
666.2080
681.4082
711.6793
714.3515
729.0597
739.3143
740.2081
746.2301
791.6468
818.8654
823.6568
865.4311
876.3824
882.9879
885.4590
915.6804
919.8670
939.9396
960.4599
982.0391
986.1041
987.8289
991.4124
999.0326
1003.5691
1012.5699
1017.4347
1063.8165
1066.6513
1113.2150
1127.4873
1156.1736
1159.7181
1167.2025
1183.7711
1202.3779
1216.0494
1230.9208
1261.1962
1308.7124
1339.4691
1351.5592
1352.7811
1361.0978
1373.1820
1374.4431
1376.0440
1385.6049
1459.6694
1469.2433
1475.3794
1477.7473
1478.9434
1487.3414
1489.4470
1494.0915
1495.4246
1497.7027
1528.6993
1544.9410
1618.7869
1636.8096
1657.3182
1696.1275
1878.6596
3059.5693
3060.9381
3062.3314
3067.6675
3097.3721
3123.1760
3145.6608
3147.1655
3148.0232
3153.5633
3153.7881
3156.1853
3173.4346
3179.8672
3183.5667
3196.5673
3206.1097
3210.7583
3217.6499
3218.9278
3239.8391
3296.1360
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5800
0.0484
6.0343
7.5758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.6062
-131.6062
-57.8671
6.4733
28.3866
6.4471
Report data
This HTML file