GENERAL INFO

Title: 000136226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 9
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: -1050.64303379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0024 -1.7563 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6533 -75.6357 -69.3613 0.0042 0.0042 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1050.64301521 Eh
Zero-point correction 0.056930 Eh
Thermal correction to Energy 0.069189 Eh
Thermal correction to Enthalpy 0.070133 Eh
Thermal correction to Gibbs Free Energy 0.017687 Eh
Sum of electronic and zero-point Energies -1050.586085 Eh
Sum of electronic and thermal Energies -1050.573827 Eh
Sum of electronic and thermal Enthalpies -1050.572882 Eh
Sum of electronic and thermal Free Energies -1050.625328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0042 -1.7564 1.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6517 -75.6380 -69.3580 -0.0069 -0.0022 0.0041

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