GENERAL INFO

Title: 000233209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O3
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: -1000.88698501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8522 -6.1324 0.2028 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5504 -152.0830 -137.4607 -18.3244 5.9575 1.7140

JOB |

Energies

Energy Value Units
SCF Done: -1000.88697975 Eh
Zero-point correction 0.393272 Eh
Thermal correction to Energy 0.414825 Eh
Thermal correction to Enthalpy 0.415769 Eh
Thermal correction to Gibbs Free Energy 0.340135 Eh
Sum of electronic and zero-point Energies -1000.493708 Eh
Sum of electronic and thermal Energies -1000.472155 Eh
Sum of electronic and thermal Enthalpies -1000.471210 Eh
Sum of electronic and thermal Free Energies -1000.546845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9383 -6.1225 0.0925 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5325 -151.5279 -137.4429 -20.4651 5.6049 1.4294

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