GENERAL INFO
Title:
E6bN-NONPROTODEMET
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88169
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C10H17AuNO2P
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:
0 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:
-1073.70227800
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.3071
-2.9565
-11.0276
14.7299
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.9837
-112.7610
-81.3550
-7.3449
-41.8585
-15.6710
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1073.70227800
Eh
Zero-point correction
0.259931
Eh
Thermal correction to Energy
0.278798
Eh
Thermal correction to Enthalpy
0.279743
Eh
Thermal correction to Gibbs Free Energy
0.209379
Eh
Sum of electronic and zero-point Energies
-1073.442347
Eh
Sum of electronic and thermal Energies
-1073.423480
Eh
Sum of electronic and thermal Enthalpies
-1073.422535
Eh
Sum of electronic and thermal Free Energies
-1073.492899
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9728
26.3393
33.0540
55.3857
59.1232
102.3546
133.3647
152.2315
164.9283
179.8025
182.4497
187.2377
201.6261
208.8235
211.3469
219.8884
243.8398
250.0310
287.4595
332.6556
341.7768
351.6788
415.2914
487.4666
513.8675
560.1269
595.8107
632.8192
665.8294
738.9265
740.0797
757.7480
790.0170
807.1405
817.8249
845.6138
882.2443
882.7429
948.6578
976.6401
984.6735
986.0328
987.8673
1000.9521
1018.3367
1069.9340
1101.0685
1153.1492
1165.9017
1198.9291
1220.1443
1268.8522
1322.9359
1345.7888
1348.8152
1351.2728
1351.8702
1372.3248
1396.1859
1444.5994
1451.5406
1473.6479
1474.0649
1477.9365
1478.6357
1486.0781
1487.4535
1497.4965
1504.4738
1529.5620
1556.4089
1697.8282
1756.9960
2997.7531
3059.3865
3060.5108
3061.3969
3074.4104
3101.4021
3125.8413
3145.0985
3146.4594
3147.1818
3154.2455
3154.5478
3155.5259
3156.4926
3178.3806
3202.2431
3215.5494
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.3071
-2.9565
-11.0276
14.7299
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.9837
-112.7610
-81.3550
-7.3449
-41.8586
-15.6710
Report data
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