GENERAL INFO

Title: 000029173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -770.647095198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3591 -1.3807 -0.8144 2.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7748 -111.5649 -117.1122 6.2799 -5.4577 1.7771

JOB |

Energies

Energy Value Units
SCF Done: -770.647082099 Eh
Zero-point correction 0.374079 Eh
Thermal correction to Energy 0.392573 Eh
Thermal correction to Enthalpy 0.393517 Eh
Thermal correction to Gibbs Free Energy 0.326053 Eh
Sum of electronic and zero-point Energies -770.273003 Eh
Sum of electronic and thermal Energies -770.254509 Eh
Sum of electronic and thermal Enthalpies -770.253565 Eh
Sum of electronic and thermal Free Energies -770.321029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3018 -1.4640 -0.8325 2.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0565 -112.3273 -117.0677 6.5513 -5.1509 2.0013

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