GENERAL INFO

Title: OCH3_C2-C5_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251221
Program: Gaussian 16 ES64L-G16RevA.03
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: -1720.01701381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5693 -1.7282 1.8662 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1783 -131.6539 -144.1218 10.1216 -14.6520 -4.0887

JOB |

Energies

Energy Value Units
SCF Done: -1720.01701381 Eh
Zero-point correction 0.293989 Eh
Thermal correction to Energy 0.318345 Eh
Thermal correction to Enthalpy 0.319289 Eh
Thermal correction to Gibbs Free Energy 0.233642 Eh
Sum of electronic and zero-point Energies -1719.723025 Eh
Sum of electronic and thermal Energies -1719.698669 Eh
Sum of electronic and thermal Enthalpies -1719.697725 Eh
Sum of electronic and thermal Free Energies -1719.783372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5693 -1.7282 1.8662 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1782 -131.6539 -144.1218 10.1216 -14.6520 -4.0887

Report data Creative Commons License
This HTML file Creative Commons License