GENERAL INFO

Title: 000229753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3F3N2O
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: -561.671923651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4946 2.0487 -0.0027 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1021 -49.4869 -43.5113 -0.3843 0.0016 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -561.671910578 Eh
Zero-point correction 0.064590 Eh
Thermal correction to Energy 0.073094 Eh
Thermal correction to Enthalpy 0.074038 Eh
Thermal correction to Gibbs Free Energy 0.030059 Eh
Sum of electronic and zero-point Energies -561.607320 Eh
Sum of electronic and thermal Energies -561.598817 Eh
Sum of electronic and thermal Enthalpies -561.597873 Eh
Sum of electronic and thermal Free Energies -561.641852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6951 1.7768 -0.0006 3.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3990 -49.7619 -43.5113 -1.5186 0.0016 -0.0008

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