GENERAL INFO

Title: 000020363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -692.808771428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7618 -0.7597 0.4607 12.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
73.9092 -75.8806 -87.4035 -2.0778 2.7616 6.9636

JOB |

Energies

Energy Value Units
SCF Done: -692.808748189 Eh
Zero-point correction 0.344180 Eh
Thermal correction to Energy 0.360951 Eh
Thermal correction to Enthalpy 0.361895 Eh
Thermal correction to Gibbs Free Energy 0.298361 Eh
Sum of electronic and zero-point Energies -692.464568 Eh
Sum of electronic and thermal Energies -692.447797 Eh
Sum of electronic and thermal Enthalpies -692.446853 Eh
Sum of electronic and thermal Free Energies -692.510388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0980 -0.4007 0.1598 10.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
67.5951 -72.8447 -90.5279 -0.8751 -1.1801 2.0427

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