GENERAL INFO

Title: 000009897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 F 3 O 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: -605.949549311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3610 1.9134 -2.7239 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5532 -50.8841 -51.9368 2.6709 0.9822 -3.2227

JOB |

Energies

Energy Value Units
SCF Done: -605.949533477 Eh
Zero-point correction 0.112713 Eh
Thermal correction to Energy 0.123117 Eh
Thermal correction to Enthalpy 0.124062 Eh
Thermal correction to Gibbs Free Energy 0.076114 Eh
Sum of electronic and zero-point Energies -605.836820 Eh
Sum of electronic and thermal Energies -605.826416 Eh
Sum of electronic and thermal Enthalpies -605.825472 Eh
Sum of electronic and thermal Free Energies -605.873419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2658 2.1182 -2.6523 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7538 -50.9045 -52.3320 2.8465 0.8322 -2.9970

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