GENERAL INFO

Title: 000012607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 F 3 N 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: -1175.46751731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1005 2.1104 -0.0015 2.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1349 -77.8884 -88.8786 7.0127 -0.0059 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1175.46752391 Eh
Zero-point correction 0.109291 Eh
Thermal correction to Energy 0.119781 Eh
Thermal correction to Enthalpy 0.120725 Eh
Thermal correction to Gibbs Free Energy 0.072233 Eh
Sum of electronic and zero-point Energies -1175.358233 Eh
Sum of electronic and thermal Energies -1175.347743 Eh
Sum of electronic and thermal Enthalpies -1175.346799 Eh
Sum of electronic and thermal Free Energies -1175.395291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1955 -2.0114 0.0010 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8202 -77.7190 -88.8787 -6.7386 0.0022 -0.0021

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