GENERAL INFO

Title: 000252780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158914
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: -655.167097655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 0.6090 0.0037 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6816 -77.7170 -92.3735 -9.3358 0.0233 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -655.167098703 Eh
Zero-point correction 0.192871 Eh
Thermal correction to Energy 0.204549 Eh
Thermal correction to Enthalpy 0.205493 Eh
Thermal correction to Gibbs Free Energy 0.155683 Eh
Sum of electronic and zero-point Energies -654.974228 Eh
Sum of electronic and thermal Energies -654.962550 Eh
Sum of electronic and thermal Enthalpies -654.961605 Eh
Sum of electronic and thermal Free Energies -655.011416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1919 0.5920 -0.0037 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9484 -77.5888 -92.3735 9.2177 0.0231 0.0038

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