GENERAL INFO

Title: 000144997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -813.406705921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8224 -122.7875 -127.8756 0.1413 1.0278 -0.7031

JOB |

Energies

Energy Value Units
SCF Done: -813.406713442 Eh
Zero-point correction 0.471262 Eh
Thermal correction to Energy 0.490653 Eh
Thermal correction to Enthalpy 0.491597 Eh
Thermal correction to Gibbs Free Energy 0.426392 Eh
Sum of electronic and zero-point Energies -812.935451 Eh
Sum of electronic and thermal Energies -812.916060 Eh
Sum of electronic and thermal Enthalpies -812.915116 Eh
Sum of electronic and thermal Free Energies -812.980321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7987 -122.7624 -127.9245 -0.1783 0.9289 0.6128

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