GENERAL INFO

Title: 000066660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1339.01472363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 -2.3384 0.0222 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9786 -75.3924 -77.8700 4.5233 -0.0939 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -1339.01476873 Eh
Zero-point correction 0.092235 Eh
Thermal correction to Energy 0.101857 Eh
Thermal correction to Enthalpy 0.102801 Eh
Thermal correction to Gibbs Free Energy 0.056409 Eh
Sum of electronic and zero-point Energies -1338.922534 Eh
Sum of electronic and thermal Energies -1338.912912 Eh
Sum of electronic and thermal Enthalpies -1338.911968 Eh
Sum of electronic and thermal Free Energies -1338.958360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1390 -1.6161 0.0001 2.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7496 -72.7100 -77.8686 -0.6814 0.0040 0.0006

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