GENERAL INFO

Title: 000023062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 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: -1382.61299278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1006 -3.7661 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5021 -82.4889 -101.7879 -0.0009 0.0002 -5.3228

JOB |

Energies

Energy Value Units
SCF Done: -1382.61298671 Eh
Zero-point correction 0.182896 Eh
Thermal correction to Energy 0.195096 Eh
Thermal correction to Enthalpy 0.196040 Eh
Thermal correction to Gibbs Free Energy 0.142857 Eh
Sum of electronic and zero-point Energies -1382.430091 Eh
Sum of electronic and thermal Energies -1382.417891 Eh
Sum of electronic and thermal Enthalpies -1382.416947 Eh
Sum of electronic and thermal Free Energies -1382.470130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0547 -3.7671 3.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5023 -82.3514 -100.3532 0.0000 0.0000 4.7133

Report data Creative Commons License
This HTML file Creative Commons License