GENERAL INFO
Title:
/Heptane TS_Decomp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28320
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C10H15NO3
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 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
Heptane
Eps= 1.911300
Eps(inf)= 1.925989
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.504145100
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4808
-6.5822
1.3061
11.6154
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0818
-90.5694
-83.9422
-9.0013
0.5054
6.8309
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.504145100
Eh
Zero-point correction
0.238314
Eh
Thermal correction to Energy
0.252781
Eh
Thermal correction to Enthalpy
0.253725
Eh
Thermal correction to Gibbs Free Energy
0.195720
Eh
Sum of electronic and zero-point Energies
-670.265831
Eh
Sum of electronic and thermal Energies
-670.251365
Eh
Sum of electronic and thermal Enthalpies
-670.250420
Eh
Sum of electronic and thermal Free Energies
-670.308425
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-747.4157
22.9873
45.3561
65.3677
74.4369
119.7323
131.6623
156.3715
194.8301
232.6944
253.3803
264.7630
306.1332
332.8822
365.6992
373.8797
408.7989
427.4167
430.1523
471.3077
524.0021
608.6513
665.5780
716.8403
727.8064
766.9543
780.0840
784.2565
803.0838
915.1313
935.4015
937.5390
961.1581
973.8835
995.0090
1033.9848
1052.5378
1056.9368
1061.1449
1065.3413
1096.7439
1106.4971
1152.8730
1181.9960
1232.2360
1246.3725
1277.3482
1280.3758
1313.2213
1353.1121
1385.7398
1387.7535
1400.4257
1408.8817
1429.5414
1470.4194
1480.6690
1491.6995
1494.2377
1499.2805
1515.0033
1529.2323
1541.6726
1635.2712
1702.8092
1738.1733
2025.8819
3042.1539
3049.9395
3056.0186
3118.4725
3121.2869
3122.7080
3130.3383
3172.4049
3180.9512
3216.8565
3235.7235
3238.6798
3249.3024
3252.2979
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4808
-6.5822
1.3061
11.6154
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0818
-90.5694
-83.9422
-9.0013
0.5054
6.8309
Report data
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