GENERAL INFO

Title: OCH3_C2-C5_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251272
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

JOB |

Energies

Energy Value Units
SCF Done: -1720.01645648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2681 1.0544 -2.7461 5.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0967 -150.1418 -129.3148 18.3532 -12.6355 -4.7596

JOB |

Energies

Energy Value Units
SCF Done: -1720.01645648 Eh
Zero-point correction 0.293679 Eh
Thermal correction to Energy 0.318043 Eh
Thermal correction to Enthalpy 0.318987 Eh
Thermal correction to Gibbs Free Energy 0.233399 Eh
Sum of electronic and zero-point Energies -1719.722778 Eh
Sum of electronic and thermal Energies -1719.698413 Eh
Sum of electronic and thermal Enthalpies -1719.697469 Eh
Sum of electronic and thermal Free Energies -1719.783057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2681 1.0544 -2.7461 5.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0967 -150.1418 -129.3148 18.3532 -12.6355 -4.7596

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