GENERAL INFO

Title: 000167847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -1334.90181928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -4.5669 0.0000 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0611 -77.2514 -81.5982 -2.2033 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1334.90179802 Eh
Zero-point correction 0.075972 Eh
Thermal correction to Energy 0.086548 Eh
Thermal correction to Enthalpy 0.087493 Eh
Thermal correction to Gibbs Free Energy 0.038611 Eh
Sum of electronic and zero-point Energies -1334.825826 Eh
Sum of electronic and thermal Energies -1334.815250 Eh
Sum of electronic and thermal Enthalpies -1334.814305 Eh
Sum of electronic and thermal Free Energies -1334.863187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4757 -4.3219 0.0000 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4192 -80.4494 -81.5974 -9.5461 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License