GENERAL INFO

Title: 000145164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 1 F 3 O 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: -1101.96629549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4211 -0.7982 -0.0509 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9530 -73.5477 -71.6989 -4.6915 0.1358 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1101.96629812 Eh
Zero-point correction 0.073364 Eh
Thermal correction to Energy 0.083737 Eh
Thermal correction to Enthalpy 0.084681 Eh
Thermal correction to Gibbs Free Energy 0.035724 Eh
Sum of electronic and zero-point Energies -1101.892934 Eh
Sum of electronic and thermal Energies -1101.882561 Eh
Sum of electronic and thermal Enthalpies -1101.881617 Eh
Sum of electronic and thermal Free Energies -1101.930574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5275 0.3366 -0.0005 2.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3214 -75.7446 -71.6970 8.0240 0.0002 -0.0019

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