GENERAL INFO

Title: 000069791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 4 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: -744.344390877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0130 -1.6074 -2.2610 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8878 -66.6936 -61.4769 3.6248 -1.9150 1.5356

JOB |

Energies

Energy Value Units
SCF Done: -744.344386400 Eh
Zero-point correction 0.133377 Eh
Thermal correction to Energy 0.146064 Eh
Thermal correction to Enthalpy 0.147008 Eh
Thermal correction to Gibbs Free Energy 0.091753 Eh
Sum of electronic and zero-point Energies -744.211009 Eh
Sum of electronic and thermal Energies -744.198323 Eh
Sum of electronic and thermal Enthalpies -744.197379 Eh
Sum of electronic and thermal Free Energies -744.252633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0367 1.6154 -2.2126 4.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8140 -66.6913 -61.5649 3.4978 2.0020 -1.6911

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