GENERAL INFO
Title:
11DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192764
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C10H16N2O2
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:
-650.250841566
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.6226
-0.4987
2.6757
9.0420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.8835
-89.6844
-85.2522
-3.0880
5.1945
4.0850
JOB
|
Energies
Energy
Value
Units
SCF Done:
-650.250841566
Eh
Zero-point correction
0.254259
Eh
Thermal correction to Energy
0.276197
Eh
Thermal correction to Enthalpy
0.277379
Eh
Thermal correction to Gibbs Free Energy
0.199442
Eh
Sum of electronic and zero-point Energies
-649.996583
Eh
Sum of electronic and thermal Energies
-649.974644
Eh
Sum of electronic and thermal Enthalpies
-649.973463
Eh
Sum of electronic and thermal Free Energies
-650.051399
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.4680
35.8015
58.4483
64.9228
97.3529
122.5328
157.0498
202.9257
227.5209
233.5944
238.3696
252.6333
302.0955
323.3716
390.7507
415.2528
422.7646
448.0875
499.9077
526.2427
543.1624
620.9117
674.6327
702.0567
765.0028
835.5440
842.6864
889.2978
907.9696
935.7316
968.9272
982.7390
997.4320
1009.8480
1026.6545
1033.5767
1045.1838
1048.0043
1073.5286
1092.9840
1142.5737
1168.3044
1181.3141
1193.2268
1223.1735
1241.7983
1252.4099
1307.1308
1310.0687
1364.7919
1382.7105
1400.9118
1402.8938
1425.8450
1428.7529
1433.9940
1440.8730
1450.6132
1451.9296
1464.3523
1474.2653
1512.6205
1524.1997
1540.5318
1569.7459
1621.4588
1629.8214
1668.0597
2701.7588
2914.9008
2947.7539
3025.6912
3054.1253
3057.6079
3093.4141
3160.5503
3161.6696
3161.9855
3166.0801
3170.3880
3175.5831
3180.4677
3184.6874
3192.5849
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.6226
-0.4987
2.6757
9.0420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.8835
-89.6844
-85.2522
-3.0880
5.1945
4.0850
Report data
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