GENERAL INFO

Title: 000005236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -327.403809514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7691 2.6496 -0.0188 3.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2002 -36.4331 -28.2717 2.3003 -0.0397 0.0644

JOB |

Energies

Energy Value Units
SCF Done: -327.403802860 Eh
Zero-point correction 0.039364 Eh
Thermal correction to Energy 0.044342 Eh
Thermal correction to Enthalpy 0.045286 Eh
Thermal correction to Gibbs Free Energy 0.010802 Eh
Sum of electronic and zero-point Energies -327.364438 Eh
Sum of electronic and thermal Energies -327.359461 Eh
Sum of electronic and thermal Enthalpies -327.358517 Eh
Sum of electronic and thermal Free Energies -327.393001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4140 -2.6233 0.0080 4.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4861 -36.9492 -28.2712 -2.5010 0.0004 -0.0057

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