GENERAL INFO

Title: 000039025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.33955913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6936 -2.2685 -0.1683 2.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3192 -154.1600 -152.2634 -0.8886 -5.1799 1.9044

JOB |

Energies

Energy Value Units
SCF Done: -1074.33958061 Eh
Zero-point correction 0.427251 Eh
Thermal correction to Energy 0.451247 Eh
Thermal correction to Enthalpy 0.452192 Eh
Thermal correction to Gibbs Free Energy 0.371566 Eh
Sum of electronic and zero-point Energies -1073.912330 Eh
Sum of electronic and thermal Energies -1073.888333 Eh
Sum of electronic and thermal Enthalpies -1073.887389 Eh
Sum of electronic and thermal Free Energies -1073.968014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 -2.3333 0.1622 2.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5414 -154.6418 -152.3466 -0.2591 -5.0205 -1.7191

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