GENERAL INFO

Title: 000215084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127604
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: -932.214139773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 -3.0234 0.9709 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9992 -122.5973 -120.0137 -5.8082 10.0470 1.7099

JOB |

Energies

Energy Value Units
SCF Done: -932.214166319 Eh
Zero-point correction 0.280987 Eh
Thermal correction to Energy 0.298747 Eh
Thermal correction to Enthalpy 0.299691 Eh
Thermal correction to Gibbs Free Energy 0.233824 Eh
Sum of electronic and zero-point Energies -931.933179 Eh
Sum of electronic and thermal Energies -931.915419 Eh
Sum of electronic and thermal Enthalpies -931.914475 Eh
Sum of electronic and thermal Free Energies -931.980342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3378 -2.7981 1.4801 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1177 -121.9627 -121.4600 -3.8293 10.7482 2.4964

Report data Creative Commons License
This HTML file Creative Commons License