GENERAL INFO

Title: 000225536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34N2O
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: -813.708859055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6772 -1.9242 -1.4096 2.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7529 -122.6916 -121.7110 13.6574 9.6397 -2.4538

JOB |

Energies

Energy Value Units
SCF Done: -813.708828963 Eh
Zero-point correction 0.479316 Eh
Thermal correction to Energy 0.504282 Eh
Thermal correction to Enthalpy 0.505226 Eh
Thermal correction to Gibbs Free Energy 0.418850 Eh
Sum of electronic and zero-point Energies -813.229513 Eh
Sum of electronic and thermal Energies -813.204547 Eh
Sum of electronic and thermal Enthalpies -813.203603 Eh
Sum of electronic and thermal Free Energies -813.289979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6661 -2.1477 1.0449 2.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7138 -123.9851 -120.7163 -15.4613 7.0623 2.0593

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