GENERAL INFO

Title: 000210733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2
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: -811.058884960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2955 0.2747 -0.3824 0.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0489 -118.6673 -120.6834 -0.4241 4.5258 -0.2496

JOB |

Energies

Energy Value Units
SCF Done: -811.058945132 Eh
Zero-point correction 0.425569 Eh
Thermal correction to Energy 0.444628 Eh
Thermal correction to Enthalpy 0.445572 Eh
Thermal correction to Gibbs Free Energy 0.379333 Eh
Sum of electronic and zero-point Energies -810.633376 Eh
Sum of electronic and thermal Energies -810.614317 Eh
Sum of electronic and thermal Enthalpies -810.613373 Eh
Sum of electronic and thermal Free Energies -810.679612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 -0.3089 0.3831 0.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9868 -118.6993 -120.8244 -0.2241 -4.4135 -0.9438

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