GENERAL INFO

Title: 000011204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 1 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: -252.812980015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4012 -0.3715 0.0372 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8450 -25.5804 -21.9852 0.3543 -0.0762 1.6486

JOB |

Energies

Energy Value Units
SCF Done: -252.812976343 Eh
Zero-point correction 0.047405 Eh
Thermal correction to Energy 0.051867 Eh
Thermal correction to Enthalpy 0.052811 Eh
Thermal correction to Gibbs Free Energy 0.020438 Eh
Sum of electronic and zero-point Energies -252.765572 Eh
Sum of electronic and thermal Energies -252.761109 Eh
Sum of electronic and thermal Enthalpies -252.760165 Eh
Sum of electronic and thermal Free Energies -252.792538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4121 0.2564 0.0006 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2690 -26.2149 -21.3407 0.6285 -0.0014 0.0005

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