GENERAL INFO

Title: 000253633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O2
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: -931.715983423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9730 -1.2875 2.3120 2.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6877 -140.6248 -136.3861 -9.8612 -1.4157 2.3118

JOB |

Energies

Energy Value Units
SCF Done: -931.715997485 Eh
Zero-point correction 0.502958 Eh
Thermal correction to Energy 0.524925 Eh
Thermal correction to Enthalpy 0.525869 Eh
Thermal correction to Gibbs Free Energy 0.455321 Eh
Sum of electronic and zero-point Energies -931.213039 Eh
Sum of electronic and thermal Energies -931.191073 Eh
Sum of electronic and thermal Enthalpies -931.190129 Eh
Sum of electronic and thermal Free Energies -931.260676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 1.3028 2.3119 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6938 -140.3961 -136.3408 -9.8628 1.4377 -2.1278

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