GENERAL INFO

Title: 000265947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9FO2
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: -445.704908706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5246 1.2508 -1.9979 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3979 -49.6340 -49.8247 -2.1690 2.2418 -3.1438

JOB |

Energies

Energy Value Units
SCF Done: -445.704919300 Eh
Zero-point correction 0.135614 Eh
Thermal correction to Energy 0.145133 Eh
Thermal correction to Enthalpy 0.146077 Eh
Thermal correction to Gibbs Free Energy 0.100125 Eh
Sum of electronic and zero-point Energies -445.569305 Eh
Sum of electronic and thermal Energies -445.559786 Eh
Sum of electronic and thermal Enthalpies -445.558842 Eh
Sum of electronic and thermal Free Energies -445.604794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2932 -1.1122 -2.2295 2.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6380 -51.2700 -49.5886 2.6975 1.9925 1.9207

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