GENERAL INFO

Title: 000009842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -444.467855646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6306 -0.5290 -2.9663 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3223 -45.7161 -49.7126 0.2500 5.8405 -2.3081

JOB |

Energies

Energy Value Units
SCF Done: -444.467883536 Eh
Zero-point correction 0.112496 Eh
Thermal correction to Energy 0.121478 Eh
Thermal correction to Enthalpy 0.122422 Eh
Thermal correction to Gibbs Free Energy 0.076937 Eh
Sum of electronic and zero-point Energies -444.355387 Eh
Sum of electronic and thermal Energies -444.346406 Eh
Sum of electronic and thermal Enthalpies -444.345462 Eh
Sum of electronic and thermal Free Energies -444.390946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9444 -2.6878 0.3221 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7703 -49.1371 -43.8533 -5.1074 1.1544 -1.5986

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