GENERAL INFO

Title: 000038039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25155
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: -1840.77600176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 1.4295 -0.2802 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1410 -96.8119 -110.1845 -3.3473 1.0553 2.3803

JOB |

Energies

Energy Value Units
SCF Done: -1840.77599583 Eh
Zero-point correction 0.149369 Eh
Thermal correction to Energy 0.162347 Eh
Thermal correction to Enthalpy 0.163291 Eh
Thermal correction to Gibbs Free Energy 0.107943 Eh
Sum of electronic and zero-point Energies -1840.626627 Eh
Sum of electronic and thermal Energies -1840.613649 Eh
Sum of electronic and thermal Enthalpies -1840.612705 Eh
Sum of electronic and thermal Free Energies -1840.668052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0147 -1.4194 0.2064 1.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8079 -96.5461 -109.9067 2.2732 -0.8096 2.9200

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