GENERAL INFO

Title: 000203015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 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: -871.152233002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4575 -0.1622 0.6285 0.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3645 -130.8885 -128.7916 0.6747 -1.8079 -2.7738

JOB |

Energies

Energy Value Units
SCF Done: -871.152241199 Eh
Zero-point correction 0.444746 Eh
Thermal correction to Energy 0.467834 Eh
Thermal correction to Enthalpy 0.468778 Eh
Thermal correction to Gibbs Free Energy 0.388261 Eh
Sum of electronic and zero-point Energies -870.707495 Eh
Sum of electronic and thermal Energies -870.684407 Eh
Sum of electronic and thermal Enthalpies -870.683463 Eh
Sum of electronic and thermal Free Energies -870.763980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4434 0.2133 -0.6228 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6739 -130.5668 -129.0463 -0.5915 1.4334 -2.9572

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