GENERAL INFO

Title: 000253933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O2
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: -929.315364641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3792 -0.8131 -0.8566 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6524 -130.6652 -133.7577 -2.1476 -9.9149 -1.7871

JOB |

Energies

Energy Value Units
SCF Done: -929.315364662 Eh
Zero-point correction 0.456299 Eh
Thermal correction to Energy 0.477733 Eh
Thermal correction to Enthalpy 0.478677 Eh
Thermal correction to Gibbs Free Energy 0.408040 Eh
Sum of electronic and zero-point Energies -928.859065 Eh
Sum of electronic and thermal Energies -928.837632 Eh
Sum of electronic and thermal Enthalpies -928.836687 Eh
Sum of electronic and thermal Free Energies -928.907324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3801 0.7931 -0.8708 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4447 -130.6000 -133.7684 -2.1800 9.8019 1.7595

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