GENERAL INFO

Title: 000034586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28035
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: -1530.46751734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6309 -0.0001 0.0003 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0915 -98.8254 -109.0179 -0.0003 0.0012 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1530.46751734 Eh
Zero-point correction 0.144505 Eh
Thermal correction to Energy 0.157143 Eh
Thermal correction to Enthalpy 0.158087 Eh
Thermal correction to Gibbs Free Energy 0.104386 Eh
Sum of electronic and zero-point Energies -1530.323012 Eh
Sum of electronic and thermal Energies -1530.310375 Eh
Sum of electronic and thermal Enthalpies -1530.309430 Eh
Sum of electronic and thermal Free Energies -1530.363131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6309 0.0000 -0.0003 3.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2682 -98.8254 -109.0179 0.0004 -0.0013 -0.0018

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