GENERAL INFO

Title: 000266953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO6
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: -1434.91818866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7888 5.2406 1.1308 7.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3114 -194.8318 -173.7437 -8.4621 -14.9850 -14.2890

JOB |

Energies

Energy Value Units
SCF Done: -1434.91820539 Eh
Zero-point correction 0.460504 Eh
Thermal correction to Energy 0.492783 Eh
Thermal correction to Enthalpy 0.493727 Eh
Thermal correction to Gibbs Free Energy 0.393543 Eh
Sum of electronic and zero-point Energies -1434.457702 Eh
Sum of electronic and thermal Energies -1434.425423 Eh
Sum of electronic and thermal Enthalpies -1434.424478 Eh
Sum of electronic and thermal Free Energies -1434.524663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9618 -5.0075 1.2781 7.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0049 -192.8904 -174.6460 -8.7184 15.8385 14.1863

Report data Creative Commons License
This HTML file Creative Commons License