GENERAL INFO

Title: 000047129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -776.071167247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1501 0.6829 0.5087 9.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
18.0245 -95.0281 -99.9145 8.5638 2.1353 0.4141

JOB |

Energies

Energy Value Units
SCF Done: -776.071076475 Eh
Zero-point correction 0.495526 Eh
Thermal correction to Energy 0.515021 Eh
Thermal correction to Enthalpy 0.515965 Eh
Thermal correction to Gibbs Free Energy 0.446980 Eh
Sum of electronic and zero-point Energies -775.575551 Eh
Sum of electronic and thermal Energies -775.556056 Eh
Sum of electronic and thermal Enthalpies -775.555111 Eh
Sum of electronic and thermal Free Energies -775.624096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7441 -0.8336 -0.2886 8.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
17.3616 -95.1402 -99.8892 -8.2963 -0.1276 -0.6155

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