GENERAL INFO

Title: 000183769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 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: -786.526590571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2143 5.6900 0.2441 7.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8598 -88.1207 -110.8775 -7.7623 -0.1748 1.2284

JOB |

Energies

Energy Value Units
SCF Done: -786.526598368 Eh
Zero-point correction 0.220007 Eh
Thermal correction to Energy 0.234235 Eh
Thermal correction to Enthalpy 0.235179 Eh
Thermal correction to Gibbs Free Energy 0.177002 Eh
Sum of electronic and zero-point Energies -786.306592 Eh
Sum of electronic and thermal Energies -786.292364 Eh
Sum of electronic and thermal Enthalpies -786.291419 Eh
Sum of electronic and thermal Free Energies -786.349596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2139 -5.6953 -0.0282 7.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1770 -87.8261 -110.9471 -7.6264 -0.1996 -0.1850

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