GENERAL INFO

Title: 000015729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 F 1 N 1 O 2
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: -804.178647646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4937 -0.6216 0.0031 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5402 -83.0994 -98.2306 -0.4993 0.0152 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -804.178646917 Eh
Zero-point correction 0.177886 Eh
Thermal correction to Energy 0.190599 Eh
Thermal correction to Enthalpy 0.191543 Eh
Thermal correction to Gibbs Free Energy 0.138131 Eh
Sum of electronic and zero-point Energies -804.000761 Eh
Sum of electronic and thermal Energies -803.988048 Eh
Sum of electronic and thermal Enthalpies -803.987104 Eh
Sum of electronic and thermal Free Energies -804.040516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4925 0.6304 0.0031 4.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3718 -83.0823 -98.2306 -0.5283 -0.0150 -0.0020

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