GENERAL INFO

Title: 000137729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 9 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: -1105.91972047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1737 0.5490 2.9019 2.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0030 -82.5211 -71.6509 -0.6340 0.5284 2.7059

JOB |

Energies

Energy Value Units
SCF Done: -1105.91969210 Eh
Zero-point correction 0.072227 Eh
Thermal correction to Energy 0.086151 Eh
Thermal correction to Enthalpy 0.087095 Eh
Thermal correction to Gibbs Free Energy 0.031825 Eh
Sum of electronic and zero-point Energies -1105.847465 Eh
Sum of electronic and thermal Energies -1105.833541 Eh
Sum of electronic and thermal Enthalpies -1105.832597 Eh
Sum of electronic and thermal Free Energies -1105.887868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 0.4001 2.9315 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9264 -82.9210 -71.2833 0.4724 -0.3045 1.9458

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