GENERAL INFO

Title: 000094258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 F 11 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: -1363.32781452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6839 -1.4412 -0.2114 1.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7034 -93.0695 -97.5805 -4.4716 -0.9214 0.2205

JOB |

Energies

Energy Value Units
SCF Done: -1363.32777745 Eh
Zero-point correction 0.071017 Eh
Thermal correction to Energy 0.087799 Eh
Thermal correction to Enthalpy 0.088743 Eh
Thermal correction to Gibbs Free Energy 0.023098 Eh
Sum of electronic and zero-point Energies -1363.256761 Eh
Sum of electronic and thermal Energies -1363.239978 Eh
Sum of electronic and thermal Enthalpies -1363.239034 Eh
Sum of electronic and thermal Free Energies -1363.304680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7205 1.4383 0.0268 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4773 -93.3494 -97.5362 -4.6316 0.1542 0.5851

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