GENERAL INFO

Title: 000034315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 2
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: -892.863308906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3886 0.7365 0.5806 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3594 -119.1027 -117.6526 21.7708 4.1061 -0.7833

JOB |

Energies

Energy Value Units
SCF Done: -892.863325379 Eh
Zero-point correction 0.251277 Eh
Thermal correction to Energy 0.267948 Eh
Thermal correction to Enthalpy 0.268893 Eh
Thermal correction to Gibbs Free Energy 0.206005 Eh
Sum of electronic and zero-point Energies -892.612048 Eh
Sum of electronic and thermal Energies -892.595377 Eh
Sum of electronic and thermal Enthalpies -892.594433 Eh
Sum of electronic and thermal Free Energies -892.657321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2965 -0.8761 0.8528 3.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8328 -120.7130 -118.2098 20.2211 -2.7316 2.5014

Report data Creative Commons License
This HTML file Creative Commons License