GENERAL INFO

Title: 000029499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22388
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: -692.149881976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 2.0498 1.0433 2.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5282 -94.6353 -103.3647 5.3960 6.4539 4.8861

JOB |

Energies

Energy Value Units
SCF Done: -692.149875456 Eh
Zero-point correction 0.319163 Eh
Thermal correction to Energy 0.334275 Eh
Thermal correction to Enthalpy 0.335219 Eh
Thermal correction to Gibbs Free Energy 0.276718 Eh
Sum of electronic and zero-point Energies -691.830713 Eh
Sum of electronic and thermal Energies -691.815600 Eh
Sum of electronic and thermal Enthalpies -691.814656 Eh
Sum of electronic and thermal Free Energies -691.873158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 2.1164 0.9058 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6395 -94.0200 -103.8650 6.1116 6.3666 4.2901

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