GENERAL INFO

Title: 000102948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -815.830068800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.0208 1.9695 1.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7284 -131.7812 -124.6193 4.9955 0.0520 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -815.829990625 Eh
Zero-point correction 0.504275 Eh
Thermal correction to Energy 0.530048 Eh
Thermal correction to Enthalpy 0.530992 Eh
Thermal correction to Gibbs Free Energy 0.445451 Eh
Sum of electronic and zero-point Energies -815.325716 Eh
Sum of electronic and thermal Energies -815.299943 Eh
Sum of electronic and thermal Enthalpies -815.298999 Eh
Sum of electronic and thermal Free Energies -815.384540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 0.0027 -1.9694 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5500 -130.9561 -124.6301 -6.2580 -0.0278 -0.0323

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