GENERAL INFO

Title: 000275103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClO4
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: -1221.39856555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 2.3699 1.0694 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5554 -112.9847 -108.9141 4.6601 -4.9612 1.5665

JOB |

Energies

Energy Value Units
SCF Done: -1221.39858633 Eh
Zero-point correction 0.160111 Eh
Thermal correction to Energy 0.175070 Eh
Thermal correction to Enthalpy 0.176014 Eh
Thermal correction to Gibbs Free Energy 0.116697 Eh
Sum of electronic and zero-point Energies -1221.238476 Eh
Sum of electronic and thermal Energies -1221.223516 Eh
Sum of electronic and thermal Enthalpies -1221.222572 Eh
Sum of electronic and thermal Free Energies -1221.281889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4864 -2.2742 -1.2251 2.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8504 -112.1023 -108.5348 -5.5430 4.4783 1.7016

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