GENERAL INFO

Title: 000063174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 N 4 O 3
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: -1482.37058538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5352 -6.2787 2.4846 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8732 -233.8711 -182.9528 -2.6151 -2.5034 -2.0049

JOB |

Energies

Energy Value Units
SCF Done: -1482.37054620 Eh
Zero-point correction 0.384845 Eh
Thermal correction to Energy 0.411901 Eh
Thermal correction to Enthalpy 0.412846 Eh
Thermal correction to Gibbs Free Energy 0.323700 Eh
Sum of electronic and zero-point Energies -1481.985701 Eh
Sum of electronic and thermal Energies -1481.958645 Eh
Sum of electronic and thermal Enthalpies -1481.957701 Eh
Sum of electronic and thermal Free Energies -1482.046847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4070 -6.3715 1.2424 6.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4788 -227.6607 -185.4174 -11.2207 -4.4182 -11.3920

Report data Creative Commons License
This HTML file Creative Commons License