GENERAL INFO

Title: 000258790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160842
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: -815.809024292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 -0.2065 -1.1536 1.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9152 -127.3763 -130.8294 -0.1505 1.4166 -0.2683

JOB |

Energies

Energy Value Units
SCF Done: -815.809075100 Eh
Zero-point correction 0.507508 Eh
Thermal correction to Energy 0.532354 Eh
Thermal correction to Enthalpy 0.533298 Eh
Thermal correction to Gibbs Free Energy 0.454812 Eh
Sum of electronic and zero-point Energies -815.301567 Eh
Sum of electronic and thermal Energies -815.276721 Eh
Sum of electronic and thermal Enthalpies -815.275777 Eh
Sum of electronic and thermal Free Energies -815.354263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1825 -0.1124 1.1551 1.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7257 -127.3779 -131.2558 0.2529 0.7186 0.0419

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