GENERAL INFO

Title: 000206861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.94957888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7509 -0.0894 3.5875 19.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
19.7915 -124.4472 -135.7301 24.5721 6.9905 -0.3081

JOB |

Energies

Energy Value Units
SCF Done: -1058.94964857 Eh
Zero-point correction 0.469453 Eh
Thermal correction to Energy 0.493125 Eh
Thermal correction to Enthalpy 0.494069 Eh
Thermal correction to Gibbs Free Energy 0.416021 Eh
Sum of electronic and zero-point Energies -1058.480196 Eh
Sum of electronic and thermal Energies -1058.456523 Eh
Sum of electronic and thermal Enthalpies -1058.455579 Eh
Sum of electronic and thermal Free Energies -1058.533627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1031 0.1897 -3.6222 18.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
15.4535 -125.3684 -135.3818 -22.1431 7.8760 0.3816

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