GENERAL INFO

Title: 000158276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97528
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: -1342.86933171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4454 4.8563 0.4206 5.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5791 -171.2586 -171.6514 -0.7589 4.2776 -7.5213

JOB |

Energies

Energy Value Units
SCF Done: -1342.86923754 Eh
Zero-point correction 0.462756 Eh
Thermal correction to Energy 0.490758 Eh
Thermal correction to Enthalpy 0.491702 Eh
Thermal correction to Gibbs Free Energy 0.404012 Eh
Sum of electronic and zero-point Energies -1342.406481 Eh
Sum of electronic and thermal Energies -1342.378480 Eh
Sum of electronic and thermal Enthalpies -1342.377535 Eh
Sum of electronic and thermal Free Energies -1342.465226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2650 -3.6881 -3.3713 5.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3440 -164.0249 -179.1414 3.3791 -3.1443 -3.3373

Report data Creative Commons License
This HTML file Creative Commons License