GENERAL INFO

Title: 000227841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.24474878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7373 -0.9931 -2.1816 7.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7514 -125.0863 -139.9262 -5.9497 17.5037 0.5545

JOB |

Energies

Energy Value Units
SCF Done: -1003.24468384 Eh
Zero-point correction 0.437549 Eh
Thermal correction to Energy 0.459425 Eh
Thermal correction to Enthalpy 0.460370 Eh
Thermal correction to Gibbs Free Energy 0.389412 Eh
Sum of electronic and zero-point Energies -1002.807135 Eh
Sum of electronic and thermal Energies -1002.785258 Eh
Sum of electronic and thermal Enthalpies -1002.784314 Eh
Sum of electronic and thermal Free Energies -1002.855272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7502 -1.0112 2.1327 7.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3389 -125.2308 -140.0541 5.7197 18.2172 -0.0167

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