GENERAL INFO

Title: 000083366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -815.866181678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -1.6525 0.0118 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5366 -125.4734 -129.1905 -0.0212 -3.3509 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -815.866185543 Eh
Zero-point correction 0.515510 Eh
Thermal correction to Energy 0.538107 Eh
Thermal correction to Enthalpy 0.539051 Eh
Thermal correction to Gibbs Free Energy 0.460859 Eh
Sum of electronic and zero-point Energies -815.350676 Eh
Sum of electronic and thermal Energies -815.328078 Eh
Sum of electronic and thermal Enthalpies -815.327134 Eh
Sum of electronic and thermal Free Energies -815.405327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.6526 0.0003 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5041 -125.5018 -129.2232 0.0037 -3.3232 0.0017

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