GENERAL INFO

Title: 000043218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29423
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: -2834.64802050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4013 0.0503 1.3972 1.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2037 -141.9483 -136.7794 -5.2021 -0.4144 -2.8033

JOB |

Energies

Energy Value Units
SCF Done: -2834.64799523 Eh
Zero-point correction 0.133006 Eh
Thermal correction to Energy 0.149874 Eh
Thermal correction to Enthalpy 0.150818 Eh
Thermal correction to Gibbs Free Energy 0.084634 Eh
Sum of electronic and zero-point Energies -2834.514989 Eh
Sum of electronic and thermal Energies -2834.498121 Eh
Sum of electronic and thermal Enthalpies -2834.497177 Eh
Sum of electronic and thermal Free Energies -2834.563361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 -0.8639 -1.1197 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1936 -142.5587 -135.9616 4.5493 -2.7866 1.6636

Report data Creative Commons License
This HTML file Creative Commons License