GENERAL INFO

Title: 000163996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 3 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: -1390.33257151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9421 -2.1062 -0.0352 7.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2492 -175.3725 -186.3925 -12.3914 2.1815 3.1960

JOB |

Energies

Energy Value Units
SCF Done: -1390.33255393 Eh
Zero-point correction 0.387154 Eh
Thermal correction to Energy 0.413564 Eh
Thermal correction to Enthalpy 0.414508 Eh
Thermal correction to Gibbs Free Energy 0.328412 Eh
Sum of electronic and zero-point Energies -1389.945400 Eh
Sum of electronic and thermal Energies -1389.918990 Eh
Sum of electronic and thermal Enthalpies -1389.918046 Eh
Sum of electronic and thermal Free Energies -1390.004142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9358 -2.1179 -0.1976 7.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6514 -175.2518 -186.3105 -12.5770 0.5693 2.8309

Report data Creative Commons License
This HTML file Creative Commons License