GENERAL INFO

Title: 000116611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108762
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: -813.470003993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3758 -0.2673 -0.0187 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5964 -128.6131 -123.2960 0.0875 2.4607 -3.8790

JOB |

Energies

Energy Value Units
SCF Done: -813.469978482 Eh
Zero-point correction 0.462730 Eh
Thermal correction to Energy 0.487255 Eh
Thermal correction to Enthalpy 0.488199 Eh
Thermal correction to Gibbs Free Energy 0.407542 Eh
Sum of electronic and zero-point Energies -813.007248 Eh
Sum of electronic and thermal Energies -812.982723 Eh
Sum of electronic and thermal Enthalpies -812.981779 Eh
Sum of electronic and thermal Free Energies -813.062437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3742 -0.2810 -0.0343 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5239 -128.5522 -123.4543 -0.1245 2.1250 3.9075

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