GENERAL INFO

Title: 000134855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1152.32627333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4348 -3.7417 2.0916 6.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6953 -141.9015 -154.0732 -1.6411 -14.3366 -2.9685

JOB |

Energies

Energy Value Units
SCF Done: -1152.32627026 Eh
Zero-point correction 0.422809 Eh
Thermal correction to Energy 0.446218 Eh
Thermal correction to Enthalpy 0.447162 Eh
Thermal correction to Gibbs Free Energy 0.371676 Eh
Sum of electronic and zero-point Energies -1151.903461 Eh
Sum of electronic and thermal Energies -1151.880052 Eh
Sum of electronic and thermal Enthalpies -1151.879108 Eh
Sum of electronic and thermal Free Energies -1151.954594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3920 3.7838 2.1055 6.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8076 -141.9113 -154.2382 -0.4837 14.8978 2.7682

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