GENERAL INFO

Title: 000278823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FN3
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: -764.552829408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 -0.4982 0.0189 1.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5578 -83.3289 -104.8927 -13.8736 0.3576 -0.4749

JOB |

Energies

Energy Value Units
SCF Done: -764.552836223 Eh
Zero-point correction 0.204001 Eh
Thermal correction to Energy 0.216945 Eh
Thermal correction to Enthalpy 0.217889 Eh
Thermal correction to Gibbs Free Energy 0.164323 Eh
Sum of electronic and zero-point Energies -764.348835 Eh
Sum of electronic and thermal Energies -764.335891 Eh
Sum of electronic and thermal Enthalpies -764.334947 Eh
Sum of electronic and thermal Free Energies -764.388514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2265 0.4886 0.0135 1.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6134 -83.0891 -104.9031 13.7531 0.0168 -0.0026

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