GENERAL INFO

Title: 000076757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1122.49989896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 0.9629 0.0004 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1873 -133.1845 -136.9407 -7.1190 -0.0013 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1122.49988803 Eh
Zero-point correction 0.309838 Eh
Thermal correction to Energy 0.329500 Eh
Thermal correction to Enthalpy 0.330444 Eh
Thermal correction to Gibbs Free Energy 0.261984 Eh
Sum of electronic and zero-point Energies -1122.190050 Eh
Sum of electronic and thermal Energies -1122.170388 Eh
Sum of electronic and thermal Enthalpies -1122.169444 Eh
Sum of electronic and thermal Free Energies -1122.237904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5040 0.9294 -0.0018 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3479 -133.0283 -136.9409 6.6978 -0.0112 -0.0065

Report data Creative Commons License
This HTML file Creative Commons License