GENERAL INFO

Title: 000009841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -445.702591862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 -0.0713 -1.7634 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9126 -52.8722 -46.1314 -8.1570 -4.6964 0.6113

JOB |

Energies

Energy Value Units
SCF Done: -445.702592373 Eh
Zero-point correction 0.136065 Eh
Thermal correction to Energy 0.145689 Eh
Thermal correction to Enthalpy 0.146634 Eh
Thermal correction to Gibbs Free Energy 0.099303 Eh
Sum of electronic and zero-point Energies -445.566527 Eh
Sum of electronic and thermal Energies -445.556903 Eh
Sum of electronic and thermal Enthalpies -445.555959 Eh
Sum of electronic and thermal Free Energies -445.603289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 0.1130 1.7634 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7951 -52.8826 -46.1730 8.2016 4.4605 0.7734

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