GENERAL INFO

Title: 000067685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 3 N 1 O 1
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: -776.420998996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0119 4.3981 -0.0066 6.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8535 -75.3780 -83.7344 12.2992 -0.0377 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -776.420997892 Eh
Zero-point correction 0.155191 Eh
Thermal correction to Energy 0.166619 Eh
Thermal correction to Enthalpy 0.167564 Eh
Thermal correction to Gibbs Free Energy 0.116925 Eh
Sum of electronic and zero-point Energies -776.265807 Eh
Sum of electronic and thermal Energies -776.254378 Eh
Sum of electronic and thermal Enthalpies -776.253434 Eh
Sum of electronic and thermal Free Energies -776.304073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0652 4.3364 0.0082 6.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9737 -75.6378 -83.7342 -12.6591 -0.0431 -0.0059

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