GENERAL INFO

Title: 000212177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1645.80973531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 1.8308 -2.8639 3.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3571 -124.7291 -124.0269 8.8896 4.5349 -0.8672

JOB |

Energies

Energy Value Units
SCF Done: -1645.80971926 Eh
Zero-point correction 0.263302 Eh
Thermal correction to Energy 0.283606 Eh
Thermal correction to Enthalpy 0.284550 Eh
Thermal correction to Gibbs Free Energy 0.211105 Eh
Sum of electronic and zero-point Energies -1645.546418 Eh
Sum of electronic and thermal Energies -1645.526113 Eh
Sum of electronic and thermal Enthalpies -1645.525169 Eh
Sum of electronic and thermal Free Energies -1645.598614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4935 -2.6926 -2.0169 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1938 -125.8363 -123.5801 6.0229 -9.1174 -0.1022

Report data Creative Commons License
This HTML file Creative Commons License