GENERAL INFO

Title: 000296120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3
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: -742.680770493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5010 -0.7232 -0.0008 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8438 -83.2302 -111.4277 1.0863 0.0124 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -742.680806438 Eh
Zero-point correction 0.246469 Eh
Thermal correction to Energy 0.260507 Eh
Thermal correction to Enthalpy 0.261452 Eh
Thermal correction to Gibbs Free Energy 0.206226 Eh
Sum of electronic and zero-point Energies -742.434338 Eh
Sum of electronic and thermal Energies -742.420299 Eh
Sum of electronic and thermal Enthalpies -742.419355 Eh
Sum of electronic and thermal Free Energies -742.474580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5520 0.2467 -0.0009 4.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3900 -83.0667 -111.4289 0.0952 -0.0114 0.0021

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