GENERAL INFO

Title: 000269878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O11
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: -1711.38137125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0592 5.2322 -4.3168 9.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8138 -210.5326 -181.9984 -38.0057 14.4252 19.6088

JOB |

Energies

Energy Value Units
SCF Done: -1711.38144373 Eh
Zero-point correction 0.429479 Eh
Thermal correction to Energy 0.464217 Eh
Thermal correction to Enthalpy 0.465162 Eh
Thermal correction to Gibbs Free Energy 0.355767 Eh
Sum of electronic and zero-point Energies -1710.951965 Eh
Sum of electronic and thermal Energies -1710.917226 Eh
Sum of electronic and thermal Enthalpies -1710.916282 Eh
Sum of electronic and thermal Free Energies -1711.025677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9289 -2.5166 3.6785 9.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.3597 -186.7470 -176.8229 14.7588 -16.1583 8.4099

Report data Creative Commons License
This HTML file Creative Commons License