GENERAL INFO

Title: OCH3_C2-C6_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251273
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NO2Pd
Calculation type: Geometry optimization TS
Method(s): RMN15
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

JOB |

Energies

Energy Value Units
SCF Done: -1719.97948980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6229 0.1652 -1.2482 1.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5414 -133.8186 -131.1633 13.9467 -5.7415 3.1774

JOB |

Energies

Energy Value Units
SCF Done: -1719.97948980 Eh
Zero-point correction 0.293903 Eh
Thermal correction to Energy 0.316982 Eh
Thermal correction to Enthalpy 0.317926 Eh
Thermal correction to Gibbs Free Energy 0.237885 Eh
Sum of electronic and zero-point Energies -1719.685587 Eh
Sum of electronic and thermal Energies -1719.662508 Eh
Sum of electronic and thermal Enthalpies -1719.661564 Eh
Sum of electronic and thermal Free Energies -1719.741605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6229 0.1652 -1.2482 1.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5413 -133.8186 -131.1633 13.9467 -5.7415 3.1774

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