GENERAL INFO

Title: 000021802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14086
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: -692.149642909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0714 -2.4239 -0.6792 2.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2288 -91.6931 -105.5242 -7.0317 4.1576 1.1325

JOB |

Energies

Energy Value Units
SCF Done: -692.149529185 Eh
Zero-point correction 0.318618 Eh
Thermal correction to Energy 0.333909 Eh
Thermal correction to Enthalpy 0.334854 Eh
Thermal correction to Gibbs Free Energy 0.274994 Eh
Sum of electronic and zero-point Energies -691.830911 Eh
Sum of electronic and thermal Energies -691.815620 Eh
Sum of electronic and thermal Enthalpies -691.814676 Eh
Sum of electronic and thermal Free Energies -691.874535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2238 -2.5014 -0.1869 2.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0353 -92.6959 -105.7538 -6.6390 5.1257 -1.1552

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