GENERAL INFO

Title: 000197579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 5
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: -1267.68513405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7735 -0.0065 -1.3672 1.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1506 -158.0292 -155.2382 1.2243 -2.7916 0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1267.68516165 Eh
Zero-point correction 0.460860 Eh
Thermal correction to Energy 0.487598 Eh
Thermal correction to Enthalpy 0.488542 Eh
Thermal correction to Gibbs Free Energy 0.400909 Eh
Sum of electronic and zero-point Energies -1267.224302 Eh
Sum of electronic and thermal Energies -1267.197564 Eh
Sum of electronic and thermal Enthalpies -1267.196620 Eh
Sum of electronic and thermal Free Energies -1267.284253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9460 -0.0208 -1.2556 1.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4214 -167.5712 -156.1269 2.9968 -1.0613 -2.5924

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