GENERAL INFO

Title: 000280974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3
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: -818.778163683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4713 0.5698 -0.7486 4.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1075 -118.8941 -112.5916 1.2041 7.8789 -4.9312

JOB |

Energies

Energy Value Units
SCF Done: -818.778130133 Eh
Zero-point correction 0.257458 Eh
Thermal correction to Energy 0.272310 Eh
Thermal correction to Enthalpy 0.273255 Eh
Thermal correction to Gibbs Free Energy 0.212813 Eh
Sum of electronic and zero-point Energies -818.520672 Eh
Sum of electronic and thermal Energies -818.505820 Eh
Sum of electronic and thermal Enthalpies -818.504875 Eh
Sum of electronic and thermal Free Energies -818.565317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4730 0.2112 -0.9083 4.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8051 -120.5447 -110.5300 3.7571 7.5454 -2.6362

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