GENERAL INFO

Title: 000074535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -737.168787193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2899 5.6480 -0.0228 7.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7201 -73.0739 -77.6699 -6.4334 0.1017 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -737.168788446 Eh
Zero-point correction 0.128253 Eh
Thermal correction to Energy 0.138010 Eh
Thermal correction to Enthalpy 0.138955 Eh
Thermal correction to Gibbs Free Energy 0.092879 Eh
Sum of electronic and zero-point Energies -737.040536 Eh
Sum of electronic and thermal Energies -737.030778 Eh
Sum of electronic and thermal Enthalpies -737.029834 Eh
Sum of electronic and thermal Free Energies -737.075909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3605 5.5937 0.0278 7.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9926 -72.7592 -77.6697 6.8632 0.1138 -0.0526

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