GENERAL INFO

Title: 000007950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -1610.04397307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0014 0.0000 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9600 -72.9589 -74.5289 0.0000 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1610.04397052 Eh
Zero-point correction 0.069682 Eh
Thermal correction to Energy 0.077893 Eh
Thermal correction to Enthalpy 0.078837 Eh
Thermal correction to Gibbs Free Energy 0.035120 Eh
Sum of electronic and zero-point Energies -1609.974288 Eh
Sum of electronic and thermal Energies -1609.966078 Eh
Sum of electronic and thermal Enthalpies -1609.965134 Eh
Sum of electronic and thermal Free Energies -1610.008850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0005 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9625 -72.9570 -74.5289 0.0002 -0.0002 -0.0003

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