GENERAL INFO

Title: 000215900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN6
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: -889.879166516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4512 -0.5944 -0.0743 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7138 -99.7001 -112.6849 8.2974 -2.4670 -2.1511

JOB |

Energies

Energy Value Units
SCF Done: -889.879170977 Eh
Zero-point correction 0.201358 Eh
Thermal correction to Energy 0.215828 Eh
Thermal correction to Enthalpy 0.216772 Eh
Thermal correction to Gibbs Free Energy 0.158600 Eh
Sum of electronic and zero-point Energies -889.677813 Eh
Sum of electronic and thermal Energies -889.663343 Eh
Sum of electronic and thermal Enthalpies -889.662399 Eh
Sum of electronic and thermal Free Energies -889.720571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3975 0.8520 0.0186 3.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5935 -100.4746 -113.0812 6.8041 0.0041 -0.0284

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