GENERAL INFO

Title: 000067655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41093
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: -776.419675561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 0.2682 0.0019 0.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6538 -74.4915 -83.8038 -15.2808 0.0314 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -776.419659974 Eh
Zero-point correction 0.155317 Eh
Thermal correction to Energy 0.166723 Eh
Thermal correction to Enthalpy 0.167667 Eh
Thermal correction to Gibbs Free Energy 0.117355 Eh
Sum of electronic and zero-point Energies -776.264343 Eh
Sum of electronic and thermal Energies -776.252937 Eh
Sum of electronic and thermal Enthalpies -776.251993 Eh
Sum of electronic and thermal Free Energies -776.302304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5113 0.2496 0.0019 0.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5084 -75.5597 -83.8035 -15.5676 0.0196 0.0032

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