GENERAL INFO

Title: 000005765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2521
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: -1339.02069067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 4.0115 0.1295 4.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9074 -76.1066 -77.9743 0.4887 0.8598 -0.2295

JOB |

Energies

Energy Value Units
SCF Done: -1339.02069678 Eh
Zero-point correction 0.092942 Eh
Thermal correction to Energy 0.102819 Eh
Thermal correction to Enthalpy 0.103764 Eh
Thermal correction to Gibbs Free Energy 0.055012 Eh
Sum of electronic and zero-point Energies -1338.927755 Eh
Sum of electronic and thermal Energies -1338.917877 Eh
Sum of electronic and thermal Enthalpies -1338.916933 Eh
Sum of electronic and thermal Free Energies -1338.965684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8631 3.9196 -0.0464 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3487 -73.4177 -78.0371 -0.6054 0.1951 0.4217

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