GENERAL INFO

Title: 000023226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 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: -846.728301886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4400 -4.6114 2.5897 5.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9151 -144.7225 -119.6439 4.6183 -0.9956 12.5941

JOB |

Energies

Energy Value Units
SCF Done: -846.728250593 Eh
Zero-point correction 0.382073 Eh
Thermal correction to Energy 0.403282 Eh
Thermal correction to Enthalpy 0.404226 Eh
Thermal correction to Gibbs Free Energy 0.328866 Eh
Sum of electronic and zero-point Energies -846.346178 Eh
Sum of electronic and thermal Energies -846.324968 Eh
Sum of electronic and thermal Enthalpies -846.324024 Eh
Sum of electronic and thermal Free Energies -846.399385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 -4.8573 -2.0884 5.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0711 -147.5527 -117.3535 -6.2068 -0.9746 -9.6919

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