GENERAL INFO

Title: 000006231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.847586099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2904 -0.1730 2.3383 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7416 -122.7210 -129.3970 -7.7521 -4.2825 -2.2336

JOB |

Energies

Energy Value Units
SCF Done: -926.847630502 Eh
Zero-point correction 0.409615 Eh
Thermal correction to Energy 0.430345 Eh
Thermal correction to Enthalpy 0.431290 Eh
Thermal correction to Gibbs Free Energy 0.361904 Eh
Sum of electronic and zero-point Energies -926.438016 Eh
Sum of electronic and thermal Energies -926.417285 Eh
Sum of electronic and thermal Enthalpies -926.416341 Eh
Sum of electronic and thermal Free Energies -926.485726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2347 -0.2384 2.3856 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5651 -122.5440 -129.5867 -7.3431 -5.3855 -2.2290

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