GENERAL INFO

Title: 000198979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 2 N 2
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: -1302.83994613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5821 0.1100 0.0895 1.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2172 -97.1058 -77.4862 0.2070 -1.0730 -0.2314

JOB |

Energies

Energy Value Units
SCF Done: -1302.83997332 Eh
Zero-point correction 0.183285 Eh
Thermal correction to Energy 0.196856 Eh
Thermal correction to Enthalpy 0.197800 Eh
Thermal correction to Gibbs Free Energy 0.138907 Eh
Sum of electronic and zero-point Energies -1302.656688 Eh
Sum of electronic and thermal Energies -1302.643117 Eh
Sum of electronic and thermal Enthalpies -1302.642173 Eh
Sum of electronic and thermal Free Energies -1302.701066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3597 -1.5450 -0.0735 1.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6607 -112.3999 -77.4839 4.8835 0.4582 -0.8914

Report data Creative Commons License
This HTML file Creative Commons License