GENERAL INFO

Title: 000198632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 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: -946.816251686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9024 2.2086 0.0070 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3946 -104.0898 -105.6853 3.3916 0.0318 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -946.816250108 Eh
Zero-point correction 0.197997 Eh
Thermal correction to Energy 0.211293 Eh
Thermal correction to Enthalpy 0.212237 Eh
Thermal correction to Gibbs Free Energy 0.157180 Eh
Sum of electronic and zero-point Energies -946.618253 Eh
Sum of electronic and thermal Energies -946.604957 Eh
Sum of electronic and thermal Enthalpies -946.604013 Eh
Sum of electronic and thermal Free Energies -946.659070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8855 -2.2456 -0.0093 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3708 -104.3326 -105.6853 -3.2614 -0.0326 0.0043

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