GENERAL INFO

Title: 000052485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1053.30152906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2425 -4.1844 1.0179 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1598 -132.8863 -152.5806 4.6402 -10.5711 1.3598

JOB |

Energies

Energy Value Units
SCF Done: -1053.30153427 Eh
Zero-point correction 0.413914 Eh
Thermal correction to Energy 0.438492 Eh
Thermal correction to Enthalpy 0.439437 Eh
Thermal correction to Gibbs Free Energy 0.357510 Eh
Sum of electronic and zero-point Energies -1052.887620 Eh
Sum of electronic and thermal Energies -1052.863042 Eh
Sum of electronic and thermal Enthalpies -1052.862098 Eh
Sum of electronic and thermal Free Energies -1052.944024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2673 4.2107 0.8390 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1020 -132.4895 -152.4293 5.7219 10.6327 -2.1572

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