GENERAL INFO

Title: 000028303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 1
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: -997.992262478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6031 0.9560 0.8228 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0127 -141.7509 -142.8020 3.0665 -1.2660 6.4653

JOB |

Energies

Energy Value Units
SCF Done: -997.992302110 Eh
Zero-point correction 0.404509 Eh
Thermal correction to Energy 0.424026 Eh
Thermal correction to Enthalpy 0.424970 Eh
Thermal correction to Gibbs Free Energy 0.357627 Eh
Sum of electronic and zero-point Energies -997.587793 Eh
Sum of electronic and thermal Energies -997.568276 Eh
Sum of electronic and thermal Enthalpies -997.567332 Eh
Sum of electronic and thermal Free Energies -997.634675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6085 -0.9602 0.8070 2.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9286 -141.4784 -142.9810 3.1054 1.2616 -6.5044

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