GENERAL INFO

Title: 000053156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1455.35523801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 0.1626 0.0000 0.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9385 -90.1082 -103.6791 7.8812 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1455.35521452 Eh
Zero-point correction 0.141586 Eh
Thermal correction to Energy 0.153022 Eh
Thermal correction to Enthalpy 0.153966 Eh
Thermal correction to Gibbs Free Energy 0.103223 Eh
Sum of electronic and zero-point Energies -1455.213628 Eh
Sum of electronic and thermal Energies -1455.202193 Eh
Sum of electronic and thermal Enthalpies -1455.201249 Eh
Sum of electronic and thermal Free Energies -1455.251992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 -0.1377 0.0000 0.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8591 -89.1958 -103.6790 -6.6312 -0.0005 0.0006

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