GENERAL INFO

Title: 000289362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO6
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: -1280.32033963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9750 1.5023 -2.6222 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2948 -143.8849 -181.7706 7.9232 18.4090 -2.2668

JOB |

Energies

Energy Value Units
SCF Done: -1280.32025170 Eh
Zero-point correction 0.394702 Eh
Thermal correction to Energy 0.421471 Eh
Thermal correction to Enthalpy 0.422415 Eh
Thermal correction to Gibbs Free Energy 0.334060 Eh
Sum of electronic and zero-point Energies -1279.925550 Eh
Sum of electronic and thermal Energies -1279.898781 Eh
Sum of electronic and thermal Enthalpies -1279.897837 Eh
Sum of electronic and thermal Free Energies -1279.986191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1828 0.0574 -2.6498 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8562 -159.0870 -160.6269 17.6619 -9.9211 16.1137

Report data Creative Commons License
This HTML file Creative Commons License