GENERAL INFO

Title: 000038031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3
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: -1840.77152263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5373 -0.0008 0.0000 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0681 -112.1390 -101.4531 0.0022 0.0003 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1840.77152263 Eh
Zero-point correction 0.148702 Eh
Thermal correction to Energy 0.161004 Eh
Thermal correction to Enthalpy 0.161948 Eh
Thermal correction to Gibbs Free Energy 0.108444 Eh
Sum of electronic and zero-point Energies -1840.622820 Eh
Sum of electronic and thermal Energies -1840.610519 Eh
Sum of electronic and thermal Enthalpies -1840.609575 Eh
Sum of electronic and thermal Free Energies -1840.663078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5373 0.0001 0.0000 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3345 -112.1390 -101.4531 0.0011 0.0003 0.0076

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