GENERAL INFO

Title: 000225443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10F3NO
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: -663.419600927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2275 3.3310 -0.2412 5.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6331 -68.1593 -65.3822 -0.3779 -0.2653 1.3086

JOB |

Energies

Energy Value Units
SCF Done: -663.419584708 Eh
Zero-point correction 0.159649 Eh
Thermal correction to Energy 0.172044 Eh
Thermal correction to Enthalpy 0.172988 Eh
Thermal correction to Gibbs Free Energy 0.120366 Eh
Sum of electronic and zero-point Energies -663.259936 Eh
Sum of electronic and thermal Energies -663.247541 Eh
Sum of electronic and thermal Enthalpies -663.246596 Eh
Sum of electronic and thermal Free Energies -663.299218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3394 3.0597 0.9127 5.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7778 -67.7325 -65.8894 0.5811 0.0949 -1.9398

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