GENERAL INFO

Title: 000073753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -699.081203729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5050 -0.8505 -0.0799 5.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0372 -59.5226 -73.5521 5.5018 0.3538 -1.0947

JOB |

Energies

Energy Value Units
SCF Done: -699.081205995 Eh
Zero-point correction 0.121893 Eh
Thermal correction to Energy 0.132712 Eh
Thermal correction to Enthalpy 0.133656 Eh
Thermal correction to Gibbs Free Energy 0.084087 Eh
Sum of electronic and zero-point Energies -698.959313 Eh
Sum of electronic and thermal Energies -698.948494 Eh
Sum of electronic and thermal Enthalpies -698.947550 Eh
Sum of electronic and thermal Free Energies -698.997119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5376 -0.6051 0.0597 5.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9353 -59.9232 -73.6608 -5.3553 0.5274 -0.0596

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