GENERAL INFO

Title: 000038036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25158
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: -1840.76947687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7605 -1.4425 -1.5786 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9643 -106.9178 -104.9257 -3.6686 4.0772 -0.3880

JOB |

Energies

Energy Value Units
SCF Done: -1840.76946008 Eh
Zero-point correction 0.148930 Eh
Thermal correction to Energy 0.161180 Eh
Thermal correction to Enthalpy 0.162124 Eh
Thermal correction to Gibbs Free Energy 0.108926 Eh
Sum of electronic and zero-point Energies -1840.620531 Eh
Sum of electronic and thermal Energies -1840.608280 Eh
Sum of electronic and thermal Enthalpies -1840.607336 Eh
Sum of electronic and thermal Free Energies -1840.660534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7087 -1.2464 -1.8456 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9427 -105.6818 -104.5052 -5.7374 1.3996 -0.5891

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