GENERAL INFO

Title: 000151983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 1
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: -1456.53692316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2593 1.2669 0.1153 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7064 -101.6716 -90.9385 -0.4282 -5.2272 -2.9999

JOB |

Energies

Energy Value Units
SCF Done: -1456.53694347 Eh
Zero-point correction 0.162014 Eh
Thermal correction to Energy 0.175060 Eh
Thermal correction to Enthalpy 0.176005 Eh
Thermal correction to Gibbs Free Energy 0.121366 Eh
Sum of electronic and zero-point Energies -1456.374929 Eh
Sum of electronic and thermal Energies -1456.361883 Eh
Sum of electronic and thermal Enthalpies -1456.360939 Eh
Sum of electronic and thermal Free Energies -1456.415577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2308 -0.9431 0.9557 3.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0611 -93.6190 -98.6759 2.1232 4.7198 5.3480

Report data Creative Commons License
This HTML file Creative Commons License