GENERAL INFO

Title: 000119522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -863.880445206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3385 -4.9723 0.0266 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1290 -99.3679 -120.6724 1.4623 -0.0652 -0.0908

JOB |

Energies

Energy Value Units
SCF Done: -863.880423101 Eh
Zero-point correction 0.254597 Eh
Thermal correction to Energy 0.270586 Eh
Thermal correction to Enthalpy 0.271530 Eh
Thermal correction to Gibbs Free Energy 0.211811 Eh
Sum of electronic and zero-point Energies -863.625826 Eh
Sum of electronic and thermal Energies -863.609837 Eh
Sum of electronic and thermal Enthalpies -863.608893 Eh
Sum of electronic and thermal Free Energies -863.668613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1726 5.0139 0.0052 5.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0757 -99.4128 -120.6721 2.7735 0.0031 0.0285

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