GENERAL INFO

Title: 000256221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8F3NO
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: -624.139154413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9108 -1.1164 -0.0393 6.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3585 -60.3231 -58.2718 3.4583 -0.7448 0.3639

JOB |

Energies

Energy Value Units
SCF Done: -624.139134728 Eh
Zero-point correction 0.129962 Eh
Thermal correction to Energy 0.141131 Eh
Thermal correction to Enthalpy 0.142075 Eh
Thermal correction to Gibbs Free Energy 0.092071 Eh
Sum of electronic and zero-point Energies -624.009172 Eh
Sum of electronic and thermal Energies -623.998004 Eh
Sum of electronic and thermal Enthalpies -623.997060 Eh
Sum of electronic and thermal Free Energies -624.047064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9476 0.7454 -0.5089 6.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9825 -60.3279 -58.3824 -3.2329 1.7630 0.7027

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