GENERAL INFO

Title: 000161387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101692
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: -928.107993065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4555 -0.7766 1.3541 1.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6417 -129.7885 -132.0065 6.3248 -3.0905 4.1853

JOB |

Energies

Energy Value Units
SCF Done: -928.107978192 Eh
Zero-point correction 0.434743 Eh
Thermal correction to Energy 0.454821 Eh
Thermal correction to Enthalpy 0.455765 Eh
Thermal correction to Gibbs Free Energy 0.388639 Eh
Sum of electronic and zero-point Energies -927.673235 Eh
Sum of electronic and thermal Energies -927.653158 Eh
Sum of electronic and thermal Enthalpies -927.652213 Eh
Sum of electronic and thermal Free Energies -927.719339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4553 -0.7835 -1.3502 1.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4539 -129.9829 -131.9271 -6.4424 -2.8640 -4.1921

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