GENERAL INFO
Title:
TS10-11DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192753
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C10H16N2O2
Calculation type:
Geometry optimization TS
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:
-650.251323185
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5139
-7.8136
0.0080
7.8304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.2268
-85.3479
-85.6008
18.0105
4.5383
4.2455
JOB
|
Energies
Energy
Value
Units
SCF Done:
-650.251323185
Eh
Zero-point correction
0.250114
Eh
Thermal correction to Energy
0.271468
Eh
Thermal correction to Enthalpy
0.272650
Eh
Thermal correction to Gibbs Free Energy
0.197306
Eh
Sum of electronic and zero-point Energies
-650.001209
Eh
Sum of electronic and thermal Energies
-649.979855
Eh
Sum of electronic and thermal Enthalpies
-649.978673
Eh
Sum of electronic and thermal Free Energies
-650.054017
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-935.6903
39.0310
48.7495
70.7449
98.4635
117.5262
132.8699
172.9416
226.9578
229.4082
253.9118
266.3120
281.8713
309.1271
340.1334
404.8651
410.8448
422.3762
468.1857
528.7248
535.5462
618.3966
641.3684
674.4031
704.3655
768.1274
838.9441
860.6415
894.3058
903.3140
930.7736
961.9451
971.6111
988.1248
1001.3731
1034.1316
1039.7123
1045.1094
1051.0727
1074.6031
1094.2124
1144.8722
1169.8790
1188.2936
1194.3999
1228.6858
1250.3435
1264.6553
1311.9410
1335.5668
1365.6269
1378.0813
1396.1160
1402.0063
1425.5290
1428.0252
1433.8468
1448.9248
1455.0416
1463.1221
1470.3817
1474.9917
1491.6128
1519.8010
1549.3525
1623.2323
1636.2626
1665.2128
1713.0104
2938.6607
3003.9745
3035.8797
3039.5472
3073.4967
3133.1532
3137.2182
3158.6115
3169.0938
3169.3805
3173.2323
3181.7610
3185.8818
3196.3826
3307.1652
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5139
-7.8136
0.0080
7.8304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.2268
-85.3479
-85.6008
18.0105
4.5383
4.2455
Report data
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