GENERAL INFO

Title: OCH3_C2-C6_35_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251282
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: -1720.02162853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 6.9024 3.0303 7.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3607 -128.6867 -137.4925 -15.5221 -10.5777 2.2110

JOB |

Energies

Energy Value Units
SCF Done: -1720.02162853 Eh
Zero-point correction 0.297795 Eh
Thermal correction to Energy 0.319998 Eh
Thermal correction to Enthalpy 0.320943 Eh
Thermal correction to Gibbs Free Energy 0.244633 Eh
Sum of electronic and zero-point Energies -1719.723834 Eh
Sum of electronic and thermal Energies -1719.701630 Eh
Sum of electronic and thermal Enthalpies -1719.700686 Eh
Sum of electronic and thermal Free Energies -1719.776995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 6.9024 3.0303 7.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3607 -128.6867 -137.4925 -15.5221 -10.5778 2.2110

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