GENERAL INFO

Title: 000291822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181579
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: -817.778603650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4906 -0.2665 -0.1224 1.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1914 -111.3778 -114.2324 1.8520 0.5977 -5.3715

JOB |

Energies

Energy Value Units
SCF Done: -817.778603520 Eh
Zero-point correction 0.245055 Eh
Thermal correction to Energy 0.260651 Eh
Thermal correction to Enthalpy 0.261595 Eh
Thermal correction to Gibbs Free Energy 0.200385 Eh
Sum of electronic and zero-point Energies -817.533549 Eh
Sum of electronic and thermal Energies -817.517953 Eh
Sum of electronic and thermal Enthalpies -817.517009 Eh
Sum of electronic and thermal Free Energies -817.578219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 0.2769 0.1291 1.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9321 -111.0814 -114.5019 -2.1438 -0.7272 -5.2835

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