GENERAL INFO

Title: 000165137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1153.56292246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9149 0.1660 1.0273 6.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6626 -134.2352 -152.3711 4.6036 -18.4312 1.4585

JOB |

Energies

Energy Value Units
SCF Done: -1153.56291438 Eh
Zero-point correction 0.446262 Eh
Thermal correction to Energy 0.469268 Eh
Thermal correction to Enthalpy 0.470213 Eh
Thermal correction to Gibbs Free Energy 0.396610 Eh
Sum of electronic and zero-point Energies -1153.116653 Eh
Sum of electronic and thermal Energies -1153.093646 Eh
Sum of electronic and thermal Enthalpies -1153.092702 Eh
Sum of electronic and thermal Free Energies -1153.166305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9118 -0.1663 1.0442 6.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3935 -134.2629 -152.4675 4.3894 18.6527 -1.5551

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