GENERAL INFO

Title: 000074239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 F 6 N 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: -767.963726268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6369 -1.6949 0.1999 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5434 -54.0416 -55.3214 4.3271 0.0414 -0.5290

JOB |

Energies

Energy Value Units
SCF Done: -767.963734636 Eh
Zero-point correction 0.046515 Eh
Thermal correction to Energy 0.055956 Eh
Thermal correction to Enthalpy 0.056901 Eh
Thermal correction to Gibbs Free Energy 0.010499 Eh
Sum of electronic and zero-point Energies -767.917220 Eh
Sum of electronic and thermal Energies -767.907778 Eh
Sum of electronic and thermal Enthalpies -767.906834 Eh
Sum of electronic and thermal Free Energies -767.953236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6325 1.7099 -0.0556 2.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6497 -53.7917 -55.3541 4.3756 0.1157 0.0365

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