GENERAL INFO

Title: 000175494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 4
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: -1186.55488443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3221 -4.7094 -6.0337 7.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3065 -154.5978 -147.2486 -6.7177 -2.0922 2.5965

JOB |

Energies

Energy Value Units
SCF Done: -1186.55475934 Eh
Zero-point correction 0.431903 Eh
Thermal correction to Energy 0.455678 Eh
Thermal correction to Enthalpy 0.456622 Eh
Thermal correction to Gibbs Free Energy 0.378039 Eh
Sum of electronic and zero-point Energies -1186.122856 Eh
Sum of electronic and thermal Energies -1186.099082 Eh
Sum of electronic and thermal Enthalpies -1186.098138 Eh
Sum of electronic and thermal Free Energies -1186.176720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 -7.3243 2.1631 7.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2221 -149.9235 -152.1344 8.0788 2.2916 -3.8050

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