GENERAL INFO

Title: 000073588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1002.07199569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 0.1371 -0.8324 1.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3784 -147.9556 -138.8392 -17.0854 -1.7055 -2.3963

JOB |

Energies

Energy Value Units
SCF Done: -1002.07199550 Eh
Zero-point correction 0.412139 Eh
Thermal correction to Energy 0.434064 Eh
Thermal correction to Enthalpy 0.435008 Eh
Thermal correction to Gibbs Free Energy 0.363868 Eh
Sum of electronic and zero-point Energies -1001.659856 Eh
Sum of electronic and thermal Energies -1001.637931 Eh
Sum of electronic and thermal Enthalpies -1001.636987 Eh
Sum of electronic and thermal Free Energies -1001.708127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 -0.1789 -0.8359 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1648 -147.7121 -139.0352 -16.9694 2.4285 3.0098

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