GENERAL INFO

Title: 000288687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.170821269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6324 -1.3872 -3.3453 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0191 -148.0076 -118.7854 1.9251 5.8285 0.9965

JOB |

Energies

Energy Value Units
SCF Done: -932.170813393 Eh
Zero-point correction 0.276711 Eh
Thermal correction to Energy 0.296144 Eh
Thermal correction to Enthalpy 0.297088 Eh
Thermal correction to Gibbs Free Energy 0.228148 Eh
Sum of electronic and zero-point Energies -931.894102 Eh
Sum of electronic and thermal Energies -931.874670 Eh
Sum of electronic and thermal Enthalpies -931.873725 Eh
Sum of electronic and thermal Free Energies -931.942666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6091 -1.3557 3.3694 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8785 -147.9680 -119.1722 -2.1475 5.8809 -0.8625

Report data Creative Commons License
This HTML file Creative Commons License