GENERAL INFO

Title: 000009626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 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: -257.367502592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0006 -2.4553 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5752 -30.5825 -34.8659 -0.0007 0.0055 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -257.367475583 Eh
Zero-point correction 0.120814 Eh
Thermal correction to Energy 0.127554 Eh
Thermal correction to Enthalpy 0.128499 Eh
Thermal correction to Gibbs Free Energy 0.091437 Eh
Sum of electronic and zero-point Energies -257.246662 Eh
Sum of electronic and thermal Energies -257.239921 Eh
Sum of electronic and thermal Enthalpies -257.238977 Eh
Sum of electronic and thermal Free Energies -257.276039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0029 -2.4554 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5759 -30.5820 -34.9454 -0.0001 0.0079 0.0041

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