GENERAL INFO

Title: 000295851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3N2O
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: -792.400687025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1426 0.3826 0.2582 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9501 -89.5911 -79.2389 -10.6508 -2.4907 -2.3525

JOB |

Energies

Energy Value Units
SCF Done: -792.400704072 Eh
Zero-point correction 0.142455 Eh
Thermal correction to Energy 0.155461 Eh
Thermal correction to Enthalpy 0.156406 Eh
Thermal correction to Gibbs Free Energy 0.100745 Eh
Sum of electronic and zero-point Energies -792.258249 Eh
Sum of electronic and thermal Energies -792.245243 Eh
Sum of electronic and thermal Enthalpies -792.244299 Eh
Sum of electronic and thermal Free Energies -792.299959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1419 -0.4628 -0.0362 2.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6618 -89.7955 -78.7761 11.0498 -0.8446 0.7644

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