GENERAL INFO

Title: 000275529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O2
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: -928.147769281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 4.7787 0.1807 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1775 -137.9389 -133.8942 1.2328 -1.9391 2.4542

JOB |

Energies

Energy Value Units
SCF Done: -928.147759386 Eh
Zero-point correction 0.431563 Eh
Thermal correction to Energy 0.453676 Eh
Thermal correction to Enthalpy 0.454620 Eh
Thermal correction to Gibbs Free Energy 0.382297 Eh
Sum of electronic and zero-point Energies -927.716197 Eh
Sum of electronic and thermal Energies -927.694083 Eh
Sum of electronic and thermal Enthalpies -927.693139 Eh
Sum of electronic and thermal Free Energies -927.765462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8855 4.7730 0.0246 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2309 -137.7967 -134.0669 1.2842 -2.0473 2.7869

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