GENERAL INFO

Title: 000088209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2
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: -1378.28158368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5645 1.3670 1.8773 2.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0109 -78.5160 -87.1035 0.8744 -0.7116 3.8156

JOB |

Energies

Energy Value Units
SCF Done: -1378.28159850 Eh
Zero-point correction 0.120596 Eh
Thermal correction to Energy 0.131977 Eh
Thermal correction to Enthalpy 0.132921 Eh
Thermal correction to Gibbs Free Energy 0.080798 Eh
Sum of electronic and zero-point Energies -1378.161003 Eh
Sum of electronic and thermal Energies -1378.149621 Eh
Sum of electronic and thermal Enthalpies -1378.148677 Eh
Sum of electronic and thermal Free Energies -1378.200801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5280 -1.5844 -1.7309 2.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5153 -77.2383 -87.3424 -1.5607 0.8165 3.5899

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