GENERAL INFO

Title: 000109424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -736.150965204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8101 2.8187 2.3636 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5227 -109.0474 -114.5542 -0.1853 0.1202 2.0946

JOB |

Energies

Energy Value Units
SCF Done: -736.150847019 Eh
Zero-point correction 0.426394 Eh
Thermal correction to Energy 0.448145 Eh
Thermal correction to Enthalpy 0.449090 Eh
Thermal correction to Gibbs Free Energy 0.375373 Eh
Sum of electronic and zero-point Energies -735.724453 Eh
Sum of electronic and thermal Energies -735.702702 Eh
Sum of electronic and thermal Enthalpies -735.701757 Eh
Sum of electronic and thermal Free Energies -735.775474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7021 -3.0506 -2.0962 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5866 -108.9202 -114.9095 -0.0754 -0.2329 1.4580

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