GENERAL INFO

Title: 000029458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -692.150275718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7112 -1.1903 0.7613 1.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8373 -95.0961 -102.2686 -5.9737 2.7659 -6.6509

JOB |

Energies

Energy Value Units
SCF Done: -692.150345607 Eh
Zero-point correction 0.316783 Eh
Thermal correction to Energy 0.332711 Eh
Thermal correction to Enthalpy 0.333655 Eh
Thermal correction to Gibbs Free Energy 0.273946 Eh
Sum of electronic and zero-point Energies -691.833563 Eh
Sum of electronic and thermal Energies -691.817635 Eh
Sum of electronic and thermal Enthalpies -691.816691 Eh
Sum of electronic and thermal Free Energies -691.876400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 1.3836 -0.2412 1.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2091 -91.3172 -105.8824 -6.5657 1.4181 -2.4599

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