GENERAL INFO

Title: 000226016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O6
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: -1342.82752948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6777 -0.0368 -3.8353 3.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5039 -156.7363 -174.7137 -18.6249 9.9468 -2.2414

JOB |

Energies

Energy Value Units
SCF Done: -1342.82757966 Eh
Zero-point correction 0.464126 Eh
Thermal correction to Energy 0.491649 Eh
Thermal correction to Enthalpy 0.492593 Eh
Thermal correction to Gibbs Free Energy 0.406207 Eh
Sum of electronic and zero-point Energies -1342.363454 Eh
Sum of electronic and thermal Energies -1342.335931 Eh
Sum of electronic and thermal Enthalpies -1342.334987 Eh
Sum of electronic and thermal Free Energies -1342.421373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6752 -0.2544 3.8274 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4481 -157.2476 -174.5083 18.3777 11.5297 3.2721

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