GENERAL INFO

Title: 000064240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -774.229080249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0815 0.4313 1.0554 1.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4394 -119.3858 -117.1989 1.0448 -1.6646 -0.2462

JOB |

Energies

Energy Value Units
SCF Done: -774.229006045 Eh
Zero-point correction 0.446279 Eh
Thermal correction to Energy 0.463584 Eh
Thermal correction to Enthalpy 0.464528 Eh
Thermal correction to Gibbs Free Energy 0.399792 Eh
Sum of electronic and zero-point Energies -773.782727 Eh
Sum of electronic and thermal Energies -773.765422 Eh
Sum of electronic and thermal Enthalpies -773.764478 Eh
Sum of electronic and thermal Free Energies -773.829214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0967 0.6763 -0.9171 1.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3975 -119.4180 -117.2707 -0.6639 -1.7520 -0.2715

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