GENERAL INFO

Title: 000067800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 2
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: -395.762509489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -2.3391 -0.0261 2.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1131 -42.5426 -42.0365 -0.1291 10.7502 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -395.762509829 Eh
Zero-point correction 0.143630 Eh
Thermal correction to Energy 0.152039 Eh
Thermal correction to Enthalpy 0.152983 Eh
Thermal correction to Gibbs Free Energy 0.109435 Eh
Sum of electronic and zero-point Energies -395.618880 Eh
Sum of electronic and thermal Energies -395.610471 Eh
Sum of electronic and thermal Enthalpies -395.609527 Eh
Sum of electronic and thermal Free Energies -395.653075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 2.3393 -0.0018 2.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5938 -42.6444 -41.5562 -0.0098 -10.5808 0.0004

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