GENERAL INFO

Title: 000298766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.04940818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2015 -0.5692 2.2359 2.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4998 -131.5435 -138.0517 6.6594 5.0112 -5.2730

JOB |

Energies

Energy Value Units
SCF Done: -1002.04937865 Eh
Zero-point correction 0.416387 Eh
Thermal correction to Energy 0.437673 Eh
Thermal correction to Enthalpy 0.438617 Eh
Thermal correction to Gibbs Free Energy 0.368495 Eh
Sum of electronic and zero-point Energies -1001.632992 Eh
Sum of electronic and thermal Energies -1001.611705 Eh
Sum of electronic and thermal Enthalpies -1001.610761 Eh
Sum of electronic and thermal Free Energies -1001.680883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 -0.2813 2.3211 2.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4280 -134.0327 -137.8534 6.1825 3.6428 -6.4661

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