GENERAL INFO

Title: 000248267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150675
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: -1003.25017573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 -0.4390 3.4881 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1366 -137.2470 -135.9705 -16.2372 7.7903 2.3491

JOB |

Energies

Energy Value Units
SCF Done: -1003.25026591 Eh
Zero-point correction 0.438303 Eh
Thermal correction to Energy 0.460272 Eh
Thermal correction to Enthalpy 0.461216 Eh
Thermal correction to Gibbs Free Energy 0.388740 Eh
Sum of electronic and zero-point Energies -1002.811963 Eh
Sum of electronic and thermal Energies -1002.789994 Eh
Sum of electronic and thermal Enthalpies -1002.789050 Eh
Sum of electronic and thermal Free Energies -1002.861526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4578 0.5533 3.4655 4.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3870 -139.1855 -136.3501 -18.4419 -7.9761 -2.5329

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