GENERAL INFO

Title: 000136519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 2
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: -889.601027566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 1.4682 -0.0004 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6192 -51.2906 -58.4649 -0.6407 0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -889.601008462 Eh
Zero-point correction 0.072387 Eh
Thermal correction to Energy 0.079862 Eh
Thermal correction to Enthalpy 0.080807 Eh
Thermal correction to Gibbs Free Energy 0.039694 Eh
Sum of electronic and zero-point Energies -889.528621 Eh
Sum of electronic and thermal Energies -889.521146 Eh
Sum of electronic and thermal Enthalpies -889.520202 Eh
Sum of electronic and thermal Free Energies -889.561314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3173 -1.5324 0.0004 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4439 -51.2196 -58.4645 1.7778 -0.0013 0.0002

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