GENERAL INFO

Title: 000009988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 F 1 O 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: -406.443734100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6524 -2.2831 0.0198 4.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1318 -43.2709 -38.8418 -5.5508 0.0517 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -406.443734656 Eh
Zero-point correction 0.107640 Eh
Thermal correction to Energy 0.115899 Eh
Thermal correction to Enthalpy 0.116843 Eh
Thermal correction to Gibbs Free Energy 0.073682 Eh
Sum of electronic and zero-point Energies -406.336094 Eh
Sum of electronic and thermal Energies -406.327836 Eh
Sum of electronic and thermal Enthalpies -406.326891 Eh
Sum of electronic and thermal Free Energies -406.370052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6244 -2.3273 0.0170 4.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1730 -43.5172 -38.8420 -5.6910 0.0425 -0.0137

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