GENERAL INFO

Title: 000269065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -913.960211927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9900 -3.1957 -0.2492 8.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4236 -109.2658 -118.3821 8.8836 0.6307 -2.3609

JOB |

Energies

Energy Value Units
SCF Done: -913.960210827 Eh
Zero-point correction 0.260828 Eh
Thermal correction to Energy 0.278774 Eh
Thermal correction to Enthalpy 0.279718 Eh
Thermal correction to Gibbs Free Energy 0.212971 Eh
Sum of electronic and zero-point Energies -913.699383 Eh
Sum of electronic and thermal Energies -913.681437 Eh
Sum of electronic and thermal Enthalpies -913.680493 Eh
Sum of electronic and thermal Free Energies -913.747239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0286 3.0999 -0.2184 8.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7326 -109.5233 -118.4517 9.3189 -0.8408 2.3583

Report data Creative Commons License
This HTML file Creative Commons License