GENERAL INFO

Title: 000190584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 3
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: -1006.83328712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8444 1.7885 0.8131 3.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3695 -138.3283 -142.0482 2.0902 5.6855 -3.9414

JOB |

Energies

Energy Value Units
SCF Done: -1006.83322360 Eh
Zero-point correction 0.502850 Eh
Thermal correction to Energy 0.527772 Eh
Thermal correction to Enthalpy 0.528716 Eh
Thermal correction to Gibbs Free Energy 0.447863 Eh
Sum of electronic and zero-point Energies -1006.330373 Eh
Sum of electronic and thermal Energies -1006.305452 Eh
Sum of electronic and thermal Enthalpies -1006.304507 Eh
Sum of electronic and thermal Free Energies -1006.385360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8673 -1.7378 -0.8420 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9266 -138.4794 -141.8014 -2.9005 -5.3944 -3.9835

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