GENERAL INFO

Title: 000071934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 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: -982.188983357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3644 -0.1749 -0.4674 0.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6978 -139.2527 -135.1612 13.2230 5.5666 -4.9547

JOB |

Energies

Energy Value Units
SCF Done: -982.188942279 Eh
Zero-point correction 0.424456 Eh
Thermal correction to Energy 0.448524 Eh
Thermal correction to Enthalpy 0.449468 Eh
Thermal correction to Gibbs Free Energy 0.365910 Eh
Sum of electronic and zero-point Energies -981.764487 Eh
Sum of electronic and thermal Energies -981.740418 Eh
Sum of electronic and thermal Enthalpies -981.739474 Eh
Sum of electronic and thermal Free Energies -981.823032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3756 -0.0848 0.4841 0.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0200 -137.9263 -137.3663 -11.4979 7.1293 5.6941

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