GENERAL INFO

Title: 000008501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1263.88270199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9935 -0.1510 0.0003 2.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8906 -65.1301 -72.6685 1.6080 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1263.88267589 Eh
Zero-point correction 0.089098 Eh
Thermal correction to Energy 0.097930 Eh
Thermal correction to Enthalpy 0.098874 Eh
Thermal correction to Gibbs Free Energy 0.053536 Eh
Sum of electronic and zero-point Energies -1263.793578 Eh
Sum of electronic and thermal Energies -1263.784746 Eh
Sum of electronic and thermal Enthalpies -1263.783802 Eh
Sum of electronic and thermal Free Energies -1263.829139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9732 -0.3743 0.0003 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8325 -65.6144 -72.6687 3.6649 -0.0006 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License