GENERAL INFO

Title: 000265041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14FN
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: -733.632192808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6351 0.2751 0.2600 1.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8810 -86.7131 -101.1175 -3.2975 0.1847 -3.2019

JOB |

Energies

Energy Value Units
SCF Done: -733.632175106 Eh
Zero-point correction 0.247542 Eh
Thermal correction to Energy 0.261882 Eh
Thermal correction to Enthalpy 0.262826 Eh
Thermal correction to Gibbs Free Energy 0.206640 Eh
Sum of electronic and zero-point Energies -733.384633 Eh
Sum of electronic and thermal Energies -733.370293 Eh
Sum of electronic and thermal Enthalpies -733.369349 Eh
Sum of electronic and thermal Free Energies -733.425535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6484 0.1834 0.2555 1.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9130 -86.5558 -100.9897 -2.2745 0.0013 -3.5487

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