GENERAL INFO

Title: 000160216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102221
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: -1006.85174884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4003 3.0682 -0.8501 6.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1737 -157.8437 -137.0172 20.5202 -6.8257 2.3133

JOB |

Energies

Energy Value Units
SCF Done: -1006.85175416 Eh
Zero-point correction 0.498241 Eh
Thermal correction to Energy 0.526249 Eh
Thermal correction to Enthalpy 0.527194 Eh
Thermal correction to Gibbs Free Energy 0.431787 Eh
Sum of electronic and zero-point Energies -1006.353514 Eh
Sum of electronic and thermal Energies -1006.325505 Eh
Sum of electronic and thermal Enthalpies -1006.324561 Eh
Sum of electronic and thermal Free Energies -1006.419967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3780 -3.1158 0.8180 6.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6211 -158.4151 -136.9500 -22.0044 6.6725 2.2006

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