GENERAL INFO

Title: 000278159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.334486363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3949 -1.5190 0.0005 1.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0443 -86.9320 -88.8957 -3.7164 -0.0011 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -665.334509617 Eh
Zero-point correction 0.210488 Eh
Thermal correction to Energy 0.222345 Eh
Thermal correction to Enthalpy 0.223289 Eh
Thermal correction to Gibbs Free Energy 0.171880 Eh
Sum of electronic and zero-point Energies -665.124022 Eh
Sum of electronic and thermal Energies -665.112164 Eh
Sum of electronic and thermal Enthalpies -665.111220 Eh
Sum of electronic and thermal Free Energies -665.162629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4535 -1.5026 -0.0005 1.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7266 -87.1213 -88.8959 3.7346 -0.0011 0.0022

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