GENERAL INFO

Title: 000067926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40831
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: -590.718085732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3194 0.7936 1.6259 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0198 -49.3568 -43.6261 -1.0409 2.9910 0.3650

JOB |

Energies

Energy Value Units
SCF Done: -590.718076380 Eh
Zero-point correction 0.073785 Eh
Thermal correction to Energy 0.082461 Eh
Thermal correction to Enthalpy 0.083405 Eh
Thermal correction to Gibbs Free Energy 0.039493 Eh
Sum of electronic and zero-point Energies -590.644291 Eh
Sum of electronic and thermal Energies -590.635616 Eh
Sum of electronic and thermal Enthalpies -590.634671 Eh
Sum of electronic and thermal Free Energies -590.678583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2785 -0.7617 -1.7211 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9296 -49.2994 -43.6835 1.3458 -2.7955 0.2488

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