GENERAL INFO

Title: 000277958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2O
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: -1455.35501925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2060 1.6017 0.0002 6.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4976 -89.6598 -103.2770 -6.0233 -0.0016 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1455.35497588 Eh
Zero-point correction 0.141418 Eh
Thermal correction to Energy 0.153105 Eh
Thermal correction to Enthalpy 0.154049 Eh
Thermal correction to Gibbs Free Energy 0.102742 Eh
Sum of electronic and zero-point Energies -1455.213557 Eh
Sum of electronic and thermal Energies -1455.201871 Eh
Sum of electronic and thermal Enthalpies -1455.200927 Eh
Sum of electronic and thermal Free Energies -1455.252234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9088 2.4852 -0.0002 6.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7233 -91.8258 -103.2765 6.3500 -0.0011 0.0017

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