GENERAL INFO

Title: 000153963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2375.29153152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 0.0001 -0.0473 1.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4469 -127.2341 -123.2477 -0.0241 -8.4626 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -2375.29153087 Eh
Zero-point correction 0.142423 Eh
Thermal correction to Energy 0.158237 Eh
Thermal correction to Enthalpy 0.159181 Eh
Thermal correction to Gibbs Free Energy 0.096431 Eh
Sum of electronic and zero-point Energies -2375.149108 Eh
Sum of electronic and thermal Energies -2375.133294 Eh
Sum of electronic and thermal Enthalpies -2375.132350 Eh
Sum of electronic and thermal Free Energies -2375.195100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6213 0.0000 -0.0966 1.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9383 -127.2342 -123.7225 -0.0141 7.9015 -0.0084

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