GENERAL INFO

Title: 000019900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -947.263897346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 0.1330 -0.6699 1.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8932 -141.1993 -140.5705 2.4156 -3.0772 -1.1734

JOB |

Energies

Energy Value Units
SCF Done: -947.263888104 Eh
Zero-point correction 0.462056 Eh
Thermal correction to Energy 0.483345 Eh
Thermal correction to Enthalpy 0.484289 Eh
Thermal correction to Gibbs Free Energy 0.408892 Eh
Sum of electronic and zero-point Energies -946.801833 Eh
Sum of electronic and thermal Energies -946.780543 Eh
Sum of electronic and thermal Enthalpies -946.779599 Eh
Sum of electronic and thermal Free Energies -946.854996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 -0.1092 -0.6599 1.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3586 -141.1276 -140.5026 2.4574 3.1979 1.2410

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