GENERAL INFO

Title: 000229755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7F3N2O
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: -640.200318349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7843 -3.1169 -1.7725 5.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9301 -59.0645 -59.2802 -0.2745 -6.4974 1.2450

JOB |

Energies

Energy Value Units
SCF Done: -640.200322873 Eh
Zero-point correction 0.121036 Eh
Thermal correction to Energy 0.132179 Eh
Thermal correction to Enthalpy 0.133123 Eh
Thermal correction to Gibbs Free Energy 0.082513 Eh
Sum of electronic and zero-point Energies -640.079286 Eh
Sum of electronic and thermal Energies -640.068144 Eh
Sum of electronic and thermal Enthalpies -640.067200 Eh
Sum of electronic and thermal Free Energies -640.117810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8007 -3.1162 -1.7383 5.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6513 -59.2144 -59.4987 -0.2140 -6.4394 1.1745

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