GENERAL INFO

Title: 000016839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12142
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: -1339.00350509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2491 3.1083 -0.0003 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9904 -75.5259 -77.8742 -0.6266 0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1339.00350250 Eh
Zero-point correction 0.091978 Eh
Thermal correction to Energy 0.102046 Eh
Thermal correction to Enthalpy 0.102990 Eh
Thermal correction to Gibbs Free Energy 0.055566 Eh
Sum of electronic and zero-point Energies -1338.911525 Eh
Sum of electronic and thermal Energies -1338.901457 Eh
Sum of electronic and thermal Enthalpies -1338.900513 Eh
Sum of electronic and thermal Free Energies -1338.947937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0365 -2.3455 -0.0003 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4881 -75.3209 -77.8738 1.7049 -0.0016 0.0001

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