GENERAL INFO

Title: 000265735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.791710370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8250 -0.2953 5.9580 7.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1782 -92.6762 -113.8701 -6.7181 -6.4722 -11.9127

JOB |

Energies

Energy Value Units
SCF Done: -817.791710742 Eh
Zero-point correction 0.246115 Eh
Thermal correction to Energy 0.263207 Eh
Thermal correction to Enthalpy 0.264151 Eh
Thermal correction to Gibbs Free Energy 0.200052 Eh
Sum of electronic and zero-point Energies -817.545596 Eh
Sum of electronic and thermal Energies -817.528504 Eh
Sum of electronic and thermal Enthalpies -817.527560 Eh
Sum of electronic and thermal Free Energies -817.591659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3906 -0.5130 -6.2012 7.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3872 -96.0684 -112.4521 6.8219 4.4121 -14.4101

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