GENERAL INFO

Title: 000178505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2834.66436837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7301 1.2815 2.3100 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2838 -136.7540 -130.0842 0.4262 9.1368 4.5030

JOB |

Energies

Energy Value Units
SCF Done: -2834.66435774 Eh
Zero-point correction 0.133006 Eh
Thermal correction to Energy 0.150039 Eh
Thermal correction to Enthalpy 0.150983 Eh
Thermal correction to Gibbs Free Energy 0.085877 Eh
Sum of electronic and zero-point Energies -2834.531352 Eh
Sum of electronic and thermal Energies -2834.514319 Eh
Sum of electronic and thermal Enthalpies -2834.513374 Eh
Sum of electronic and thermal Free Energies -2834.578480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7078 2.0716 1.6488 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3447 -131.9994 -133.9812 3.8174 8.2989 5.9885

Report data Creative Commons License
This HTML file Creative Commons License