GENERAL INFO

Title: 000231575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N2
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: -815.851254296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.3605 0.0000 0.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9814 -125.8818 -127.8236 -0.0058 3.7940 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -815.851260847 Eh
Zero-point correction 0.512776 Eh
Thermal correction to Energy 0.535712 Eh
Thermal correction to Enthalpy 0.536656 Eh
Thermal correction to Gibbs Free Energy 0.459215 Eh
Sum of electronic and zero-point Energies -815.338484 Eh
Sum of electronic and thermal Energies -815.315549 Eh
Sum of electronic and thermal Enthalpies -815.314604 Eh
Sum of electronic and thermal Free Energies -815.392046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.3606 0.0001 0.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0179 -125.8602 -127.7870 0.0056 3.7786 -0.0021

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