GENERAL INFO

Title: 000006127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -829.892821073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5960 -0.0134 0.2499 13.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1279 -100.9921 -112.7426 -0.8668 -0.2715 5.2515

JOB |

Energies

Energy Value Units
SCF Done: -829.892632563 Eh
Zero-point correction 0.388618 Eh
Thermal correction to Energy 0.407610 Eh
Thermal correction to Enthalpy 0.408554 Eh
Thermal correction to Gibbs Free Energy 0.340877 Eh
Sum of electronic and zero-point Energies -829.504015 Eh
Sum of electronic and thermal Energies -829.485023 Eh
Sum of electronic and thermal Enthalpies -829.484078 Eh
Sum of electronic and thermal Free Energies -829.551756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6884 -0.4867 0.6069 12.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0686 -99.7283 -113.9264 1.3844 -2.2231 3.3157

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