GENERAL INFO

Title: 000260244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159759
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: -1293.37444918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9592 -0.0400 0.0025 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6005 -176.9554 -166.9074 -0.8402 0.3333 13.6853

JOB |

Energies

Energy Value Units
SCF Done: -1293.37441545 Eh
Zero-point correction 0.390323 Eh
Thermal correction to Energy 0.415918 Eh
Thermal correction to Enthalpy 0.416862 Eh
Thermal correction to Gibbs Free Energy 0.331220 Eh
Sum of electronic and zero-point Energies -1292.984092 Eh
Sum of electronic and thermal Energies -1292.958498 Eh
Sum of electronic and thermal Enthalpies -1292.957553 Eh
Sum of electronic and thermal Free Energies -1293.043196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9596 0.0141 0.0012 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8443 -176.1310 -167.7559 -0.0274 -0.0764 -13.9716

Report data Creative Commons License
This HTML file Creative Commons License