GENERAL INFO

Title: 000259854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159950
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: -1004.44011236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7835 -1.5735 0.9681 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5509 -140.5789 -137.5249 -7.9829 2.1824 -2.0157

JOB |

Energies

Energy Value Units
SCF Done: -1004.44007232 Eh
Zero-point correction 0.460252 Eh
Thermal correction to Energy 0.482645 Eh
Thermal correction to Enthalpy 0.483589 Eh
Thermal correction to Gibbs Free Energy 0.410759 Eh
Sum of electronic and zero-point Energies -1003.979821 Eh
Sum of electronic and thermal Energies -1003.957427 Eh
Sum of electronic and thermal Enthalpies -1003.956483 Eh
Sum of electronic and thermal Free Energies -1004.029314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 1.5123 -0.9350 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3997 -140.8146 -137.4848 8.6394 -2.8356 -1.9420

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