GENERAL INFO

Title: 000147633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 1 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: -692.221065705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0325 1.3470 0.1793 5.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1513 -81.3224 -86.0147 -12.1339 -6.8523 -2.4344

JOB |

Energies

Energy Value Units
SCF Done: -692.221033120 Eh
Zero-point correction 0.189189 Eh
Thermal correction to Energy 0.202017 Eh
Thermal correction to Enthalpy 0.202961 Eh
Thermal correction to Gibbs Free Energy 0.148522 Eh
Sum of electronic and zero-point Energies -692.031845 Eh
Sum of electronic and thermal Energies -692.019016 Eh
Sum of electronic and thermal Enthalpies -692.018072 Eh
Sum of electronic and thermal Free Energies -692.072511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0769 -1.1791 -0.0836 5.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3415 -83.2673 -84.8335 12.6814 4.9935 -2.8913

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