GENERAL INFO

Title: 000250972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155388
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: -561.650554672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7472 2.4462 -0.0125 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1423 -39.3398 -47.2658 1.9980 0.0004 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -561.650556254 Eh
Zero-point correction 0.063941 Eh
Thermal correction to Energy 0.071239 Eh
Thermal correction to Enthalpy 0.072183 Eh
Thermal correction to Gibbs Free Energy 0.032455 Eh
Sum of electronic and zero-point Energies -561.586615 Eh
Sum of electronic and thermal Energies -561.579317 Eh
Sum of electronic and thermal Enthalpies -561.578373 Eh
Sum of electronic and thermal Free Energies -561.618101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7769 2.4124 -0.0019 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0324 -39.4029 -47.2660 -1.9831 0.0018 -0.0007

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