GENERAL INFO

Title: 000067985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 2 O 1
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: -392.392367222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 -2.2840 0.8211 2.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5736 -31.5920 -33.9750 -1.9465 1.1240 -2.1458

JOB |

Energies

Energy Value Units
SCF Done: -392.392357664 Eh
Zero-point correction 0.091148 Eh
Thermal correction to Energy 0.098024 Eh
Thermal correction to Enthalpy 0.098968 Eh
Thermal correction to Gibbs Free Energy 0.059878 Eh
Sum of electronic and zero-point Energies -392.301210 Eh
Sum of electronic and thermal Energies -392.294334 Eh
Sum of electronic and thermal Enthalpies -392.293390 Eh
Sum of electronic and thermal Free Energies -392.332480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 -2.2962 0.9635 2.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3875 -32.3914 -33.5061 -2.7227 1.1015 -2.3257

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