GENERAL INFO

Title: 000211770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10FN3
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: -726.446020184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6491 -3.3275 -3.5427 5.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4499 -94.6340 -88.9995 0.0680 -16.0158 0.8484

JOB |

Energies

Energy Value Units
SCF Done: -726.445980952 Eh
Zero-point correction 0.195719 Eh
Thermal correction to Energy 0.209135 Eh
Thermal correction to Enthalpy 0.210079 Eh
Thermal correction to Gibbs Free Energy 0.154041 Eh
Sum of electronic and zero-point Energies -726.250262 Eh
Sum of electronic and thermal Energies -726.236846 Eh
Sum of electronic and thermal Enthalpies -726.235902 Eh
Sum of electronic and thermal Free Energies -726.291940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5929 2.9246 -3.9057 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7566 -89.3638 -94.8177 15.8445 -2.8057 -1.3996

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