GENERAL INFO

Title: 000151100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -929.305628161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1981 -3.4264 3.1860 5.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6509 -131.1995 -141.6288 -3.6488 5.9093 6.1347

JOB |

Energies

Energy Value Units
SCF Done: -929.305669916 Eh
Zero-point correction 0.457351 Eh
Thermal correction to Energy 0.478144 Eh
Thermal correction to Enthalpy 0.479088 Eh
Thermal correction to Gibbs Free Energy 0.410370 Eh
Sum of electronic and zero-point Energies -928.848319 Eh
Sum of electronic and thermal Energies -928.827526 Eh
Sum of electronic and thermal Enthalpies -928.826581 Eh
Sum of electronic and thermal Free Energies -928.895300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1811 3.3263 3.3015 5.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6861 -130.9332 -142.0960 -3.5089 -6.1591 -5.8939

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