GENERAL INFO

Title: 000006441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 4 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: -590.716476534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4382 0.3969 3.4734 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3718 -46.5828 -42.7144 -1.8340 0.7654 -0.4154

JOB |

Energies

Energy Value Units
SCF Done: -590.716440300 Eh
Zero-point correction 0.074181 Eh
Thermal correction to Energy 0.082626 Eh
Thermal correction to Enthalpy 0.083570 Eh
Thermal correction to Gibbs Free Energy 0.040379 Eh
Sum of electronic and zero-point Energies -590.642260 Eh
Sum of electronic and thermal Energies -590.633815 Eh
Sum of electronic and thermal Enthalpies -590.632870 Eh
Sum of electronic and thermal Free Energies -590.676061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4548 1.0504 -3.3322 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2089 -46.7659 -42.9280 1.8080 1.1662 -0.3078

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