GENERAL INFO

Title: 000008342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 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: -1453.16927590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0718 0.0001 0.0007 4.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9587 -105.5710 -93.3774 -0.0009 0.0009 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1453.16927590 Eh
Zero-point correction 0.110677 Eh
Thermal correction to Energy 0.122002 Eh
Thermal correction to Enthalpy 0.122946 Eh
Thermal correction to Gibbs Free Energy 0.072223 Eh
Sum of electronic and zero-point Energies -1453.058599 Eh
Sum of electronic and thermal Energies -1453.047274 Eh
Sum of electronic and thermal Enthalpies -1453.046330 Eh
Sum of electronic and thermal Free Energies -1453.097053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0718 0.0002 -0.0007 4.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5204 -105.5710 -93.3774 0.0005 0.0011 -0.0017

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