GENERAL INFO

Title: 000291243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.083732621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7472 -0.7127 -0.7370 4.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7007 -107.9436 -117.4906 -15.4981 -1.9529 2.8079

JOB |

Energies

Energy Value Units
SCF Done: -894.083768152 Eh
Zero-point correction 0.271730 Eh
Thermal correction to Energy 0.289964 Eh
Thermal correction to Enthalpy 0.290908 Eh
Thermal correction to Gibbs Free Energy 0.223861 Eh
Sum of electronic and zero-point Energies -893.812038 Eh
Sum of electronic and thermal Energies -893.793804 Eh
Sum of electronic and thermal Enthalpies -893.792860 Eh
Sum of electronic and thermal Free Energies -893.859907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7006 -1.0717 0.5867 4.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0724 -108.3410 -117.9458 15.1620 3.8822 0.5170

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