GENERAL INFO

Title: 000047102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
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: -1035.12920326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0854 0.8792 -0.2200 2.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4316 -139.3221 -146.7957 -6.0146 -2.9144 1.1408

JOB |

Energies

Energy Value Units
SCF Done: -1035.12923721 Eh
Zero-point correction 0.398225 Eh
Thermal correction to Energy 0.421324 Eh
Thermal correction to Enthalpy 0.422268 Eh
Thermal correction to Gibbs Free Energy 0.342845 Eh
Sum of electronic and zero-point Energies -1034.731013 Eh
Sum of electronic and thermal Energies -1034.707914 Eh
Sum of electronic and thermal Enthalpies -1034.706970 Eh
Sum of electronic and thermal Free Energies -1034.786392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0875 0.8384 -0.3307 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7895 -139.1093 -147.0044 -6.5703 -1.5875 -0.0837

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