GENERAL INFO

Title: 000242333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O2
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: -969.798599520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0398 1.2042 -1.3101 2.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5132 -144.1513 -143.9289 5.8038 -8.4660 3.7930

JOB |

Energies

Energy Value Units
SCF Done: -969.798636395 Eh
Zero-point correction 0.508895 Eh
Thermal correction to Energy 0.531705 Eh
Thermal correction to Enthalpy 0.532649 Eh
Thermal correction to Gibbs Free Energy 0.457977 Eh
Sum of electronic and zero-point Energies -969.289741 Eh
Sum of electronic and thermal Energies -969.266932 Eh
Sum of electronic and thermal Enthalpies -969.265987 Eh
Sum of electronic and thermal Free Energies -969.340659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0293 -1.2743 1.2506 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3857 -144.5739 -143.7386 -6.2180 8.1789 3.8695

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