GENERAL INFO

Title: 000197669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 6
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: -1342.79072820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2243 2.2127 1.2907 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5375 -180.9508 -171.7142 16.5346 2.0474 5.2640

JOB |

Energies

Energy Value Units
SCF Done: -1342.79074966 Eh
Zero-point correction 0.462041 Eh
Thermal correction to Energy 0.490815 Eh
Thermal correction to Enthalpy 0.491759 Eh
Thermal correction to Gibbs Free Energy 0.401305 Eh
Sum of electronic and zero-point Energies -1342.328708 Eh
Sum of electronic and thermal Energies -1342.299934 Eh
Sum of electronic and thermal Enthalpies -1342.298990 Eh
Sum of electronic and thermal Free Energies -1342.389444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3192 2.1447 1.3826 2.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8056 -183.2801 -171.2557 15.1467 3.1363 5.0407

Report data Creative Commons License
This HTML file Creative Commons License