GENERAL INFO

Title: 000287250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO
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: -815.658508814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7582 3.9014 -0.3396 5.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6345 -83.3023 -86.8188 -3.5000 5.3918 -4.3870

JOB |

Energies

Energy Value Units
SCF Done: -815.658507427 Eh
Zero-point correction 0.183941 Eh
Thermal correction to Energy 0.198402 Eh
Thermal correction to Enthalpy 0.199346 Eh
Thermal correction to Gibbs Free Energy 0.139440 Eh
Sum of electronic and zero-point Energies -815.474567 Eh
Sum of electronic and thermal Energies -815.460106 Eh
Sum of electronic and thermal Enthalpies -815.459162 Eh
Sum of electronic and thermal Free Energies -815.519068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 2.6180 2.0855 5.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3299 -88.1074 -82.0282 -0.0664 5.2207 4.5740

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