GENERAL INFO
Title:
Diphenylamide
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193237
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C13H11NO
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-631.568673208
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7805
-3.8610
0.2435
4.7642
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7840
-95.9138
-82.5509
9.3786
-4.4445
0.2960
JOB
|
Energies
Energy
Value
Units
SCF Done:
-631.568673208
Eh
Zero-point correction
0.206775
Eh
Thermal correction to Energy
0.225204
Eh
Thermal correction to Enthalpy
0.226386
Eh
Thermal correction to Gibbs Free Energy
0.157370
Eh
Sum of electronic and zero-point Energies
-631.361899
Eh
Sum of electronic and thermal Energies
-631.343469
Eh
Sum of electronic and thermal Enthalpies
-631.342287
Eh
Sum of electronic and thermal Free Energies
-631.411303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.4999
55.9473
69.1457
84.8737
150.8839
228.1674
248.5174
277.8714
327.1290
393.0889
412.7815
418.7606
455.4026
508.7861
532.0821
580.4264
618.1215
625.3284
680.6660
699.8954
704.1675
750.3712
765.4094
789.5442
845.4990
846.0717
918.8389
921.8622
967.5857
980.2389
981.2971
998.0778
999.4587
1008.2851
1010.5036
1032.2907
1047.4557
1051.1210
1092.8363
1097.2460
1149.0891
1149.7934
1156.1313
1171.2458
1174.0253
1298.8179
1305.9137
1324.3090
1354.4877
1368.7713
1376.7358
1422.4219
1472.7917
1481.6737
1519.2906
1521.5781
1648.1631
1654.3194
1657.4827
1661.5985
1781.3225
3000.1824
3177.2513
3178.2676
3182.1629
3182.9232
3189.1620
3189.4986
3194.5767
3196.9703
3202.4339
3202.6463
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7805
-3.8610
0.2435
4.7642
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7840
-95.9138
-82.5509
9.3786
-4.4445
0.2960
Report data
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