GENERAL INFO

Title: 000042863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -983.372431870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0657 2.0781 0.9048 3.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2692 -136.5273 -133.0623 -9.2275 -6.0317 0.2230

JOB |

Energies

Energy Value Units
SCF Done: -983.372269219 Eh
Zero-point correction 0.447550 Eh
Thermal correction to Energy 0.469767 Eh
Thermal correction to Enthalpy 0.470711 Eh
Thermal correction to Gibbs Free Energy 0.393880 Eh
Sum of electronic and zero-point Energies -982.924719 Eh
Sum of electronic and thermal Energies -982.902502 Eh
Sum of electronic and thermal Enthalpies -982.901558 Eh
Sum of electronic and thermal Free Energies -982.978389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1910 1.9679 0.8535 3.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7080 -135.0300 -133.6598 -8.9977 -5.4228 0.5895

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