GENERAL INFO

Title: 000292831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H36O2
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: -932.939189327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 0.0370 -1.5031 1.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4242 -134.3431 -142.7652 -0.2373 1.4990 3.3045

JOB |

Energies

Energy Value Units
SCF Done: -932.939167213 Eh
Zero-point correction 0.523749 Eh
Thermal correction to Energy 0.548183 Eh
Thermal correction to Enthalpy 0.549127 Eh
Thermal correction to Gibbs Free Energy 0.464800 Eh
Sum of electronic and zero-point Energies -932.415418 Eh
Sum of electronic and thermal Energies -932.390984 Eh
Sum of electronic and thermal Enthalpies -932.390040 Eh
Sum of electronic and thermal Free Energies -932.474367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 0.0617 -1.5023 1.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4329 -134.4554 -142.6643 -0.2676 1.5358 3.4563

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