GENERAL INFO

Title: 000186742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112273
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: -2375.29478509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7066 0.5900 0.2575 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4496 -124.3702 -126.6275 -1.8704 -9.0318 3.1416

JOB |

Energies

Energy Value Units
SCF Done: -2375.29478635 Eh
Zero-point correction 0.142845 Eh
Thermal correction to Energy 0.158492 Eh
Thermal correction to Enthalpy 0.159436 Eh
Thermal correction to Gibbs Free Energy 0.097617 Eh
Sum of electronic and zero-point Energies -2375.151941 Eh
Sum of electronic and thermal Energies -2375.136295 Eh
Sum of electronic and thermal Enthalpies -2375.135351 Eh
Sum of electronic and thermal Free Energies -2375.197169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7725 -0.3062 -0.3020 1.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6642 -119.5449 -128.2170 -8.6914 5.7186 -0.1325

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