GENERAL INFO

Title: 000034304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 1
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: -1456.51862147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3619 3.1633 1.4104 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1104 -100.1822 -97.2156 5.4115 2.3414 1.8282

JOB |

Energies

Energy Value Units
SCF Done: -1456.51868985 Eh
Zero-point correction 0.162280 Eh
Thermal correction to Energy 0.175113 Eh
Thermal correction to Enthalpy 0.176057 Eh
Thermal correction to Gibbs Free Energy 0.120716 Eh
Sum of electronic and zero-point Energies -1456.356409 Eh
Sum of electronic and thermal Energies -1456.343577 Eh
Sum of electronic and thermal Enthalpies -1456.342633 Eh
Sum of electronic and thermal Free Energies -1456.397974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7366 3.1738 -0.1185 4.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3996 -95.4707 -99.1470 3.7545 -0.2406 2.4343

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