GENERAL INFO

Title: 000158064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1530.46860510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4382 -1.0043 0.0001 1.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3048 -99.7267 -109.0077 -11.3104 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1530.46860764 Eh
Zero-point correction 0.144480 Eh
Thermal correction to Energy 0.157142 Eh
Thermal correction to Enthalpy 0.158086 Eh
Thermal correction to Gibbs Free Energy 0.104323 Eh
Sum of electronic and zero-point Energies -1530.324128 Eh
Sum of electronic and thermal Energies -1530.311466 Eh
Sum of electronic and thermal Enthalpies -1530.310521 Eh
Sum of electronic and thermal Free Energies -1530.364284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3046 1.1730 -0.0001 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6778 -96.6278 -109.0089 11.1373 -0.0002 0.0001

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