GENERAL INFO

Title: 000246205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O3
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: -1044.91540503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0992 -0.4527 1.0462 4.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0245 -145.1413 -150.0478 -1.6004 12.0835 -1.0328

JOB |

Energies

Energy Value Units
SCF Done: -1044.91536802 Eh
Zero-point correction 0.511677 Eh
Thermal correction to Energy 0.535853 Eh
Thermal correction to Enthalpy 0.536797 Eh
Thermal correction to Gibbs Free Energy 0.460469 Eh
Sum of electronic and zero-point Energies -1044.403691 Eh
Sum of electronic and thermal Energies -1044.379515 Eh
Sum of electronic and thermal Enthalpies -1044.378571 Eh
Sum of electronic and thermal Free Energies -1044.454899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0968 -0.4141 1.0737 4.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2055 -145.3274 -149.9198 -0.4314 12.0748 -1.3874

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