GENERAL INFO
Title:
/Heptane TS_Py_Addition
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28316
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:
-670.482963525
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7999
2.1321
3.2323
6.1671
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4183
-82.0417
-77.0732
-4.7007
1.9968
-7.0212
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.482963525
Eh
Zero-point correction
0.243831
Eh
Thermal correction to Energy
0.257616
Eh
Thermal correction to Enthalpy
0.258560
Eh
Thermal correction to Gibbs Free Energy
0.202723
Eh
Sum of electronic and zero-point Energies
-670.239132
Eh
Sum of electronic and thermal Energies
-670.225347
Eh
Sum of electronic and thermal Enthalpies
-670.224403
Eh
Sum of electronic and thermal Free Energies
-670.280241
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-167.1109
32.7925
36.7487
87.9730
117.0343
119.2561
147.6449
206.0455
226.2246
234.4770
271.2096
289.1192
322.5364
368.8377
378.8004
396.3285
424.6804
448.3850
473.0273
579.6976
613.6605
633.7590
680.0387
700.9093
753.6107
767.3717
792.5913
832.2615
852.0988
903.3341
935.6588
938.6185
970.5380
971.4280
981.6274
1022.0848
1043.9239
1055.3629
1058.1419
1059.3885
1076.1665
1092.0638
1130.9889
1193.0718
1216.5628
1223.1592
1274.3592
1284.8593
1296.4929
1347.4130
1388.8604
1400.2383
1406.8706
1423.5524
1428.2479
1472.1919
1488.8153
1492.0620
1500.6318
1506.3853
1510.1948
1527.5809
1575.9687
1650.3931
1718.0841
1777.8481
3051.2681
3053.1069
3059.2622
3121.9998
3123.5821
3134.3119
3137.6319
3172.4100
3175.0216
3209.1772
3235.1398
3247.9036
3256.2412
3264.7932
3657.3811
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7999
2.1321
3.2323
6.1671
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4184
-82.0417
-77.0732
-4.7007
1.9967
-7.0212
Report data
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