GENERAL INFO

Title: 000159827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -908.157134292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0305 -0.5114 0.3370 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2835 -126.1990 -139.0785 -2.6782 1.0668 -4.1049

JOB |

Energies

Energy Value Units
SCF Done: -908.157130561 Eh
Zero-point correction 0.436523 Eh
Thermal correction to Energy 0.461947 Eh
Thermal correction to Enthalpy 0.462891 Eh
Thermal correction to Gibbs Free Energy 0.380213 Eh
Sum of electronic and zero-point Energies -907.720608 Eh
Sum of electronic and thermal Energies -907.695183 Eh
Sum of electronic and thermal Enthalpies -907.694239 Eh
Sum of electronic and thermal Free Energies -907.776917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0251 -0.5473 -0.3285 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4838 -126.1468 -139.2111 2.8865 1.0830 3.8727

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