GENERAL INFO

Title: 000232958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4
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: -1182.91008092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2217 -1.8633 1.2793 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7008 -135.1497 -153.0296 -12.8616 0.3304 -1.6636

JOB |

Energies

Energy Value Units
SCF Done: -1182.91011374 Eh
Zero-point correction 0.357363 Eh
Thermal correction to Energy 0.382600 Eh
Thermal correction to Enthalpy 0.383544 Eh
Thermal correction to Gibbs Free Energy 0.300370 Eh
Sum of electronic and zero-point Energies -1182.552750 Eh
Sum of electronic and thermal Energies -1182.527514 Eh
Sum of electronic and thermal Enthalpies -1182.526569 Eh
Sum of electronic and thermal Free Energies -1182.609743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 -1.9899 -1.0798 2.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4158 -134.6003 -152.7775 13.3350 -4.4451 -1.1772

Report data Creative Commons License
This HTML file Creative Commons License