GENERAL INFO

Title: 000228864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142049
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: -928.129136733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4389 -0.1384 0.5393 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9996 -125.0073 -133.0490 9.6752 22.2633 -0.5549

JOB |

Energies

Energy Value Units
SCF Done: -928.129174041 Eh
Zero-point correction 0.435281 Eh
Thermal correction to Energy 0.455804 Eh
Thermal correction to Enthalpy 0.456748 Eh
Thermal correction to Gibbs Free Energy 0.387033 Eh
Sum of electronic and zero-point Energies -927.693893 Eh
Sum of electronic and thermal Energies -927.673370 Eh
Sum of electronic and thermal Enthalpies -927.672426 Eh
Sum of electronic and thermal Free Energies -927.742141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4392 -0.1213 0.5417 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3236 -125.0954 -133.0233 10.2075 22.1178 -0.7527

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