GENERAL INFO

Title: OCH3_C2-C6_3_5_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250998
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: -1719.98757761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9382 -0.3771 -4.1346 8.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7633 -122.6530 -147.6821 3.3804 9.4744 -0.5695

JOB |

Energies

Energy Value Units
SCF Done: -1719.98757761 Eh
Zero-point correction 0.295757 Eh
Thermal correction to Energy 0.318588 Eh
Thermal correction to Enthalpy 0.319532 Eh
Thermal correction to Gibbs Free Energy 0.237743 Eh
Sum of electronic and zero-point Energies -1719.691820 Eh
Sum of electronic and thermal Energies -1719.668990 Eh
Sum of electronic and thermal Enthalpies -1719.668046 Eh
Sum of electronic and thermal Free Energies -1719.749835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9382 -0.3771 -4.1346 8.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7634 -122.6530 -147.6822 3.3804 9.4744 -0.5695

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