GENERAL INFO

Title: 000293475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190544
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: -817.740216688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 -0.2193 -0.6549 1.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8850 -113.6000 -105.6247 1.3283 3.1316 2.6098

JOB |

Energies

Energy Value Units
SCF Done: -817.740195261 Eh
Zero-point correction 0.246847 Eh
Thermal correction to Energy 0.262601 Eh
Thermal correction to Enthalpy 0.263545 Eh
Thermal correction to Gibbs Free Energy 0.201149 Eh
Sum of electronic and zero-point Energies -817.493348 Eh
Sum of electronic and thermal Energies -817.477595 Eh
Sum of electronic and thermal Enthalpies -817.476650 Eh
Sum of electronic and thermal Free Energies -817.539046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0328 0.6837 0.0171 1.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0680 -104.8906 -114.3805 3.0403 0.0585 -0.0361

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