GENERAL INFO

Title: 000014687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2
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: -928.036492673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 0.1666 1.5877 1.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6918 -125.9085 -128.2888 -9.6421 -3.7595 -0.1677

JOB |

Energies

Energy Value Units
SCF Done: -928.036488116 Eh
Zero-point correction 0.432473 Eh
Thermal correction to Energy 0.453599 Eh
Thermal correction to Enthalpy 0.454543 Eh
Thermal correction to Gibbs Free Energy 0.384706 Eh
Sum of electronic and zero-point Energies -927.604015 Eh
Sum of electronic and thermal Energies -927.582889 Eh
Sum of electronic and thermal Enthalpies -927.581945 Eh
Sum of electronic and thermal Free Energies -927.651782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4401 0.1856 1.5960 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5890 -125.7867 -128.3468 -9.4600 -4.2219 -0.3745

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