GENERAL INFO

Title: 000102742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81810
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: -846.735131405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 1.0790 -0.9645 1.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1388 -120.8249 -125.8393 2.5266 2.4625 5.1338

JOB |

Energies

Energy Value Units
SCF Done: -846.735208345 Eh
Zero-point correction 0.384805 Eh
Thermal correction to Energy 0.404418 Eh
Thermal correction to Enthalpy 0.405363 Eh
Thermal correction to Gibbs Free Energy 0.336896 Eh
Sum of electronic and zero-point Energies -846.350404 Eh
Sum of electronic and thermal Energies -846.330790 Eh
Sum of electronic and thermal Enthalpies -846.329846 Eh
Sum of electronic and thermal Free Energies -846.398312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5626 -0.9842 0.9489 1.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3022 -122.0805 -125.7925 -1.3631 -3.8728 4.5563

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