GENERAL INFO

Title: 000047298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30371
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: -1455.35151267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9212 -1.2906 -0.0002 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7294 -93.9268 -103.7238 8.4213 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1455.35157957 Eh
Zero-point correction 0.141941 Eh
Thermal correction to Energy 0.153320 Eh
Thermal correction to Enthalpy 0.154264 Eh
Thermal correction to Gibbs Free Energy 0.103852 Eh
Sum of electronic and zero-point Energies -1455.209639 Eh
Sum of electronic and thermal Energies -1455.198260 Eh
Sum of electronic and thermal Enthalpies -1455.197315 Eh
Sum of electronic and thermal Free Energies -1455.247728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0689 1.0383 0.0002 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8487 -91.2782 -103.7246 -7.5537 -0.0003 0.0005

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