GENERAL INFO

Title: 000006921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1028.03046563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6244 1.3133 0.0044 4.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7954 -64.9750 -72.3844 -0.5801 -0.0031 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1028.03046669 Eh
Zero-point correction 0.092395 Eh
Thermal correction to Energy 0.101813 Eh
Thermal correction to Enthalpy 0.102758 Eh
Thermal correction to Gibbs Free Energy 0.056792 Eh
Sum of electronic and zero-point Energies -1027.938072 Eh
Sum of electronic and thermal Energies -1027.928653 Eh
Sum of electronic and thermal Enthalpies -1027.927709 Eh
Sum of electronic and thermal Free Energies -1027.973675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6168 -1.3399 -0.0004 4.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5285 -64.2911 -72.3844 1.9327 -0.0025 0.0004

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