GENERAL INFO

Title: 000239307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2
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: -1495.52280388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6101 1.7044 -2.7676 6.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9247 -111.2606 -105.0518 -8.8364 -7.0562 0.5136

JOB |

Energies

Energy Value Units
SCF Done: -1495.52278066 Eh
Zero-point correction 0.255038 Eh
Thermal correction to Energy 0.272910 Eh
Thermal correction to Enthalpy 0.273854 Eh
Thermal correction to Gibbs Free Energy 0.208257 Eh
Sum of electronic and zero-point Energies -1495.267743 Eh
Sum of electronic and thermal Energies -1495.249871 Eh
Sum of electronic and thermal Enthalpies -1495.248927 Eh
Sum of electronic and thermal Free Energies -1495.314524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8930 1.5800 2.1941 6.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8697 -105.7200 -108.0500 9.8730 0.0597 0.7783

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