GENERAL INFO

Title: 000298788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187312
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: -1293.41007640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5923 -2.0839 0.8185 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9431 -159.6717 -158.8174 3.0932 -14.1629 1.3523

JOB |

Energies

Energy Value Units
SCF Done: -1293.40998916 Eh
Zero-point correction 0.387147 Eh
Thermal correction to Energy 0.415182 Eh
Thermal correction to Enthalpy 0.416127 Eh
Thermal correction to Gibbs Free Energy 0.321514 Eh
Sum of electronic and zero-point Energies -1293.022843 Eh
Sum of electronic and thermal Energies -1292.994807 Eh
Sum of electronic and thermal Enthalpies -1292.993862 Eh
Sum of electronic and thermal Free Energies -1293.088475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6596 2.1307 0.3456 3.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4574 -159.9512 -157.7312 5.8532 13.1307 -0.4322

Report data Creative Commons License
This HTML file Creative Commons License