GENERAL INFO

Title: 000241133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FN
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: -655.166060714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2687 0.5951 0.0039 5.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7651 -72.0143 -92.3701 3.8979 0.0238 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -655.166060827 Eh
Zero-point correction 0.192718 Eh
Thermal correction to Energy 0.204393 Eh
Thermal correction to Enthalpy 0.205337 Eh
Thermal correction to Gibbs Free Energy 0.155519 Eh
Sum of electronic and zero-point Energies -654.973343 Eh
Sum of electronic and thermal Energies -654.961668 Eh
Sum of electronic and thermal Enthalpies -654.960724 Eh
Sum of electronic and thermal Free Energies -655.010542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2697 -0.5863 -0.0039 5.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8045 -72.0490 -92.3701 -3.8058 -0.0242 -0.0004

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