GENERAL INFO

Title: 000246339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10F3NO
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: -739.467320840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0344 -1.0775 -0.8023 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9075 -74.5982 -77.4179 2.6377 3.0423 -3.9909

JOB |

Energies

Energy Value Units
SCF Done: -739.467348986 Eh
Zero-point correction 0.168871 Eh
Thermal correction to Energy 0.182927 Eh
Thermal correction to Enthalpy 0.183872 Eh
Thermal correction to Gibbs Free Energy 0.126482 Eh
Sum of electronic and zero-point Energies -739.298478 Eh
Sum of electronic and thermal Energies -739.284422 Eh
Sum of electronic and thermal Enthalpies -739.283477 Eh
Sum of electronic and thermal Free Energies -739.340867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1789 3.0001 0.8289 5.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2626 -78.2592 -77.0120 -3.0126 -1.0271 -5.1533

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