GENERAL INFO

Title: 000164854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 F 1
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: -1021.18927778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8969 0.3389 -0.0002 4.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6964 -75.9480 -89.4807 0.9682 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1021.18927769 Eh
Zero-point correction 0.161384 Eh
Thermal correction to Energy 0.172176 Eh
Thermal correction to Enthalpy 0.173121 Eh
Thermal correction to Gibbs Free Energy 0.124340 Eh
Sum of electronic and zero-point Energies -1021.027894 Eh
Sum of electronic and thermal Energies -1021.017101 Eh
Sum of electronic and thermal Enthalpies -1021.016157 Eh
Sum of electronic and thermal Free Energies -1021.064938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7654 -1.1805 0.0002 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0837 -76.7286 -89.4815 -2.7497 -0.0002 0.0002

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