GENERAL INFO

Title: 000059253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.92444648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5786 2.4832 -0.0195 17.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5282 -122.2307 -129.6549 15.9717 1.9395 -5.9688

JOB |

Energies

Energy Value Units
SCF Done: -1075.92448034 Eh
Zero-point correction 0.461567 Eh
Thermal correction to Energy 0.487058 Eh
Thermal correction to Enthalpy 0.488002 Eh
Thermal correction to Gibbs Free Energy 0.405198 Eh
Sum of electronic and zero-point Energies -1075.462913 Eh
Sum of electronic and thermal Energies -1075.437422 Eh
Sum of electronic and thermal Enthalpies -1075.436478 Eh
Sum of electronic and thermal Free Energies -1075.519283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2348 -4.9558 1.8153 16.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6065 -123.4677 -132.8268 4.0824 -0.5218 4.3203

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