GENERAL INFO

Title: 000154999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97260
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: -692.180891906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7319 -0.4945 0.8387 3.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8182 -72.1429 -92.3928 -0.1956 5.0537 2.7863

JOB |

Energies

Energy Value Units
SCF Done: -692.180888064 Eh
Zero-point correction 0.189285 Eh
Thermal correction to Energy 0.201973 Eh
Thermal correction to Enthalpy 0.202917 Eh
Thermal correction to Gibbs Free Energy 0.149608 Eh
Sum of electronic and zero-point Energies -691.991603 Eh
Sum of electronic and thermal Energies -691.978915 Eh
Sum of electronic and thermal Enthalpies -691.977971 Eh
Sum of electronic and thermal Free Energies -692.031280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7429 0.4850 -0.7937 3.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1972 -72.1567 -92.5219 0.1911 -4.8529 2.8613

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