GENERAL INFO

Title: 000023448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16066
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: -1840.77296658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 -1.5358 0.0002 1.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8021 -105.9959 -101.5055 0.3979 0.0002 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1840.77296582 Eh
Zero-point correction 0.148688 Eh
Thermal correction to Energy 0.161006 Eh
Thermal correction to Enthalpy 0.161951 Eh
Thermal correction to Gibbs Free Energy 0.108247 Eh
Sum of electronic and zero-point Energies -1840.624278 Eh
Sum of electronic and thermal Energies -1840.611959 Eh
Sum of electronic and thermal Enthalpies -1840.611015 Eh
Sum of electronic and thermal Free Energies -1840.664719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 -1.5390 0.0009 1.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8612 -105.5112 -101.5056 0.3506 0.0000 0.0130

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