GENERAL INFO

Title: 000114406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -909.211963429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2243 0.0934 0.6227 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3648 -137.2208 -132.6886 -1.7454 -2.5335 -0.3121

JOB |

Energies

Energy Value Units
SCF Done: -909.211938514 Eh
Zero-point correction 0.450320 Eh
Thermal correction to Energy 0.473229 Eh
Thermal correction to Enthalpy 0.474173 Eh
Thermal correction to Gibbs Free Energy 0.397811 Eh
Sum of electronic and zero-point Energies -908.761618 Eh
Sum of electronic and thermal Energies -908.738709 Eh
Sum of electronic and thermal Enthalpies -908.737765 Eh
Sum of electronic and thermal Free Energies -908.814127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1929 0.2543 0.6390 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3332 -136.6274 -132.7366 -2.1461 -2.4269 -0.0324

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