GENERAL INFO

Title: 000063200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 O 1
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: -861.707080190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 2.0519 1.6477 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1073 -113.7538 -107.2112 6.9391 10.0887 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -861.707082090 Eh
Zero-point correction 0.223301 Eh
Thermal correction to Energy 0.238535 Eh
Thermal correction to Enthalpy 0.239480 Eh
Thermal correction to Gibbs Free Energy 0.179513 Eh
Sum of electronic and zero-point Energies -861.483781 Eh
Sum of electronic and thermal Energies -861.468547 Eh
Sum of electronic and thermal Enthalpies -861.467602 Eh
Sum of electronic and thermal Free Energies -861.527569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1340 2.0087 1.6999 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1893 -113.9369 -106.9899 6.3949 10.2682 -0.1719

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