GENERAL INFO

Title: 000275530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.936494527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5669 -5.8188 -1.2187 6.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7401 -137.4462 -134.4889 -0.4715 -0.4606 -0.2377

JOB |

Energies

Energy Value Units
SCF Done: -926.936469033 Eh
Zero-point correction 0.408974 Eh
Thermal correction to Energy 0.430828 Eh
Thermal correction to Enthalpy 0.431772 Eh
Thermal correction to Gibbs Free Energy 0.360621 Eh
Sum of electronic and zero-point Energies -926.527495 Eh
Sum of electronic and thermal Energies -926.505641 Eh
Sum of electronic and thermal Enthalpies -926.504697 Eh
Sum of electronic and thermal Free Energies -926.575848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5179 -5.9512 0.4297 6.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7845 -138.0764 -134.4238 0.6257 -0.0981 -0.5919

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