GENERAL INFO

Title: 000101767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -970.965678409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 -0.8422 -0.5012 0.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4703 -143.0022 -137.8895 -4.2841 14.9432 0.4317

JOB |

Energies

Energy Value Units
SCF Done: -970.965672875 Eh
Zero-point correction 0.530900 Eh
Thermal correction to Energy 0.554233 Eh
Thermal correction to Enthalpy 0.555177 Eh
Thermal correction to Gibbs Free Energy 0.481288 Eh
Sum of electronic and zero-point Energies -970.434773 Eh
Sum of electronic and thermal Energies -970.411440 Eh
Sum of electronic and thermal Enthalpies -970.410496 Eh
Sum of electronic and thermal Free Energies -970.484385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 -0.8408 0.5024 0.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2594 -143.1143 -138.0404 4.6084 15.1560 -0.5522

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