GENERAL INFO

Title: 000242000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O3
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: -1215.95487006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0357 -1.7492 -4.5690 7.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5054 -143.6676 -158.7751 -5.7333 -3.9377 4.4216

JOB |

Energies

Energy Value Units
SCF Done: -1215.95489254 Eh
Zero-point correction 0.343234 Eh
Thermal correction to Energy 0.367264 Eh
Thermal correction to Enthalpy 0.368208 Eh
Thermal correction to Gibbs Free Energy 0.285677 Eh
Sum of electronic and zero-point Energies -1215.611658 Eh
Sum of electronic and thermal Energies -1215.587629 Eh
Sum of electronic and thermal Enthalpies -1215.586685 Eh
Sum of electronic and thermal Free Energies -1215.669215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8908 3.3157 3.8308 7.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8556 -142.9997 -160.4879 11.4146 1.3664 0.3436

Report data Creative Commons License
This HTML file Creative Commons License