GENERAL INFO

Title: 000232910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H40N2
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: -818.233383486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9277 0.2883 0.2673 1.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4519 -125.9750 -132.1107 -0.6378 -1.6602 -0.7867

JOB |

Energies

Energy Value Units
SCF Done: -818.233377031 Eh
Zero-point correction 0.552530 Eh
Thermal correction to Energy 0.578955 Eh
Thermal correction to Enthalpy 0.579900 Eh
Thermal correction to Gibbs Free Energy 0.492555 Eh
Sum of electronic and zero-point Energies -817.680847 Eh
Sum of electronic and thermal Energies -817.654422 Eh
Sum of electronic and thermal Enthalpies -817.653477 Eh
Sum of electronic and thermal Free Energies -817.740822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9212 0.2854 -0.2930 1.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4288 -125.8872 -132.1732 0.5193 -1.7547 0.3270

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