GENERAL INFO

Title: 000260237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O4
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: -1293.38637922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2757 -0.0005 0.0008 9.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7294 -185.0074 -177.6500 -0.0123 0.0005 -22.1118

JOB |

Energies

Energy Value Units
SCF Done: -1293.38633213 Eh
Zero-point correction 0.390646 Eh
Thermal correction to Energy 0.417093 Eh
Thermal correction to Enthalpy 0.418037 Eh
Thermal correction to Gibbs Free Energy 0.327622 Eh
Sum of electronic and zero-point Energies -1292.995686 Eh
Sum of electronic and thermal Energies -1292.969239 Eh
Sum of electronic and thermal Enthalpies -1292.968295 Eh
Sum of electronic and thermal Free Energies -1293.058710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2752 -0.0076 0.0001 9.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8856 -200.7820 -161.8736 0.0099 0.0096 -11.1373

Report data Creative Commons License
This HTML file Creative Commons License