GENERAL INFO

Title: 000245469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152434
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: -929.325432065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8343 1.0727 -2.2955 4.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2481 -132.4150 -130.7482 12.0381 4.2838 0.2415

JOB |

Energies

Energy Value Units
SCF Done: -929.325390602 Eh
Zero-point correction 0.457219 Eh
Thermal correction to Energy 0.478280 Eh
Thermal correction to Enthalpy 0.479224 Eh
Thermal correction to Gibbs Free Energy 0.409389 Eh
Sum of electronic and zero-point Energies -928.868171 Eh
Sum of electronic and thermal Energies -928.847110 Eh
Sum of electronic and thermal Enthalpies -928.846166 Eh
Sum of electronic and thermal Free Energies -928.916002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8430 1.0423 -2.2951 4.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5596 -132.6576 -130.7892 12.6753 4.7124 0.0602

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