GENERAL INFO

Title: 000146372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 1
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: -857.041815959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3069 0.8851 1.4645 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6051 -119.1022 -113.0948 4.5262 -2.3789 -0.1477

JOB |

Energies

Energy Value Units
SCF Done: -857.041797687 Eh
Zero-point correction 0.277180 Eh
Thermal correction to Energy 0.292790 Eh
Thermal correction to Enthalpy 0.293735 Eh
Thermal correction to Gibbs Free Energy 0.234729 Eh
Sum of electronic and zero-point Energies -856.764618 Eh
Sum of electronic and thermal Energies -856.749007 Eh
Sum of electronic and thermal Enthalpies -856.748063 Eh
Sum of electronic and thermal Free Energies -856.807068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 -0.8913 1.4644 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5069 -119.2309 -113.2668 4.1749 2.0532 0.1314

Report data Creative Commons License
This HTML file Creative Commons License