GENERAL INFO

Title: 000263065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O3
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: -1145.99938021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6649 -5.1093 -3.0560 9.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8610 -140.4482 -152.8773 -1.9759 10.7034 0.1320

JOB |

Energies

Energy Value Units
SCF Done: -1145.99932499 Eh
Zero-point correction 0.365152 Eh
Thermal correction to Energy 0.387756 Eh
Thermal correction to Enthalpy 0.388700 Eh
Thermal correction to Gibbs Free Energy 0.312041 Eh
Sum of electronic and zero-point Energies -1145.634173 Eh
Sum of electronic and thermal Energies -1145.611569 Eh
Sum of electronic and thermal Enthalpies -1145.610625 Eh
Sum of electronic and thermal Free Energies -1145.687284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7831 8.4339 0.4263 9.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8821 -139.1714 -153.6807 6.3647 -7.4862 2.1618

Report data Creative Commons License
This HTML file Creative Commons License