GENERAL INFO

Title: 000069716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 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: -1067.29383563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1590 2.8145 1.7241 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6761 -69.9594 -77.7556 -2.0524 -6.8604 -4.0913

JOB |

Energies

Energy Value Units
SCF Done: -1067.29379799 Eh
Zero-point correction 0.120656 Eh
Thermal correction to Energy 0.130722 Eh
Thermal correction to Enthalpy 0.131666 Eh
Thermal correction to Gibbs Free Energy 0.083340 Eh
Sum of electronic and zero-point Energies -1067.173142 Eh
Sum of electronic and thermal Energies -1067.163076 Eh
Sum of electronic and thermal Enthalpies -1067.162132 Eh
Sum of electronic and thermal Free Energies -1067.210458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7308 3.1319 1.6584 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6819 -68.9665 -76.5008 -0.3272 -6.5189 -3.1426

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