GENERAL INFO

Title: OCH3_C2-C6_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251303
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NO2Pd
Calculation type: Geometry optimization Minimum
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: -1720.01814683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 -3.1573 2.3072 5.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9085 -132.8840 -134.4613 -27.4696 -0.7560 -8.7065

JOB |

Energies

Energy Value Units
SCF Done: -1720.01814683 Eh
Zero-point correction 0.294039 Eh
Thermal correction to Energy 0.318143 Eh
Thermal correction to Enthalpy 0.319087 Eh
Thermal correction to Gibbs Free Energy 0.235770 Eh
Sum of electronic and zero-point Energies -1719.724108 Eh
Sum of electronic and thermal Energies -1719.700004 Eh
Sum of electronic and thermal Enthalpies -1719.699060 Eh
Sum of electronic and thermal Free Energies -1719.782377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 -3.1572 2.3072 5.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9086 -132.8840 -134.4613 -27.4696 -0.7560 -8.7065

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