GENERAL INFO

Title: 000224765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130707
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: -815.867115350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0424 -1.9232 2.4717 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3594 -128.6835 -128.1311 -17.3464 19.5031 0.6698

JOB |

Energies

Energy Value Units
SCF Done: -815.866932020 Eh
Zero-point correction 0.509241 Eh
Thermal correction to Energy 0.534328 Eh
Thermal correction to Enthalpy 0.535272 Eh
Thermal correction to Gibbs Free Energy 0.448976 Eh
Sum of electronic and zero-point Energies -815.357691 Eh
Sum of electronic and thermal Energies -815.332604 Eh
Sum of electronic and thermal Enthalpies -815.331660 Eh
Sum of electronic and thermal Free Energies -815.417956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0410 2.4981 -1.8896 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7398 -128.9742 -127.9412 22.2873 -14.7354 0.5133

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