GENERAL INFO

Title: 000292407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2
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: -730.196657196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5856 -0.4632 0.5746 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8537 -104.5081 -102.9013 2.0555 0.4129 3.1033

JOB |

Energies

Energy Value Units
SCF Done: -730.196656970 Eh
Zero-point correction 0.320799 Eh
Thermal correction to Energy 0.338204 Eh
Thermal correction to Enthalpy 0.339148 Eh
Thermal correction to Gibbs Free Energy 0.273171 Eh
Sum of electronic and zero-point Energies -729.875858 Eh
Sum of electronic and thermal Energies -729.858453 Eh
Sum of electronic and thermal Enthalpies -729.857509 Eh
Sum of electronic and thermal Free Energies -729.923486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5686 0.4615 0.6734 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6013 -100.5287 -106.7028 2.1296 -1.7987 -1.2877

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