GENERAL INFO

Title: 000180912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 O 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: -2450.42368045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 1.5033 -1.5883 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1896 -137.4567 -123.1359 -8.2194 -10.3016 0.0660

JOB |

Energies

Energy Value Units
SCF Done: -2450.42368319 Eh
Zero-point correction 0.146281 Eh
Thermal correction to Energy 0.162326 Eh
Thermal correction to Enthalpy 0.163270 Eh
Thermal correction to Gibbs Free Energy 0.101643 Eh
Sum of electronic and zero-point Energies -2450.277402 Eh
Sum of electronic and thermal Energies -2450.261358 Eh
Sum of electronic and thermal Enthalpies -2450.260413 Eh
Sum of electronic and thermal Free Energies -2450.322040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 -1.5088 -1.5847 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2194 -137.5989 -123.2665 -7.4976 10.9005 0.0166

Report data Creative Commons License
This HTML file Creative Commons License