GENERAL INFO

Title: 000244915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O3
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: -1004.48559788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4060 -2.3107 2.5192 4.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7457 -132.9681 -136.4636 4.6536 10.6830 -0.6183

JOB |

Energies

Energy Value Units
SCF Done: -1004.48559725 Eh
Zero-point correction 0.461402 Eh
Thermal correction to Energy 0.483654 Eh
Thermal correction to Enthalpy 0.484598 Eh
Thermal correction to Gibbs Free Energy 0.411717 Eh
Sum of electronic and zero-point Energies -1004.024196 Eh
Sum of electronic and thermal Energies -1004.001943 Eh
Sum of electronic and thermal Enthalpies -1004.000999 Eh
Sum of electronic and thermal Free Energies -1004.073880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4265 -2.3380 -2.4658 4.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7663 -133.0532 -136.5695 -4.6284 11.2676 0.5900

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