GENERAL INFO

Title: 000106641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -968.077349653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0089 3.0257 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2657 -148.7957 -148.3424 4.1487 -0.0001 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -968.077324855 Eh
Zero-point correction 0.528843 Eh
Thermal correction to Energy 0.557813 Eh
Thermal correction to Enthalpy 0.558758 Eh
Thermal correction to Gibbs Free Energy 0.464959 Eh
Sum of electronic and zero-point Energies -967.548482 Eh
Sum of electronic and thermal Energies -967.519511 Eh
Sum of electronic and thermal Enthalpies -967.518567 Eh
Sum of electronic and thermal Free Energies -967.612366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.0140 3.0257 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2081 -148.8534 -150.0668 3.9818 0.0287 0.0141

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