GENERAL INFO

Title: 000086362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4
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: -2378.66018377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -1.6156 -1.9867 2.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7737 -129.7527 -132.3470 -2.1129 8.0981 3.7687

JOB |

Energies

Energy Value Units
SCF Done: -2378.66015133 Eh
Zero-point correction 0.194731 Eh
Thermal correction to Energy 0.212205 Eh
Thermal correction to Enthalpy 0.213149 Eh
Thermal correction to Gibbs Free Energy 0.145305 Eh
Sum of electronic and zero-point Energies -2378.465421 Eh
Sum of electronic and thermal Energies -2378.447946 Eh
Sum of electronic and thermal Enthalpies -2378.447002 Eh
Sum of electronic and thermal Free Energies -2378.514847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5073 0.3807 -2.5643 2.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9568 -131.8640 -128.0419 -3.6940 5.7695 -0.4715

Report data Creative Commons License
This HTML file Creative Commons License