GENERAL INFO

Title: 000067717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 F 3 N 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: -506.425578385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9274 -4.1183 -0.0039 4.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9565 -37.5422 -39.9466 -7.3644 -0.0029 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -506.425563703 Eh
Zero-point correction 0.048822 Eh
Thermal correction to Energy 0.055573 Eh
Thermal correction to Enthalpy 0.056517 Eh
Thermal correction to Gibbs Free Energy 0.017098 Eh
Sum of electronic and zero-point Energies -506.376742 Eh
Sum of electronic and thermal Energies -506.369991 Eh
Sum of electronic and thermal Enthalpies -506.369047 Eh
Sum of electronic and thermal Free Energies -506.408466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2876 3.9296 -0.0017 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4612 -39.1972 -39.9467 -7.2557 -0.0008 -0.0014

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