GENERAL INFO

Title: 000201638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -732.548819225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0703 -2.2695 -3.0217 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4212 -111.7389 -112.8323 -1.0507 0.8698 -5.5633

JOB |

Energies

Energy Value Units
SCF Done: -732.548783862 Eh
Zero-point correction 0.362677 Eh
Thermal correction to Energy 0.382719 Eh
Thermal correction to Enthalpy 0.383663 Eh
Thermal correction to Gibbs Free Energy 0.313110 Eh
Sum of electronic and zero-point Energies -732.186107 Eh
Sum of electronic and thermal Energies -732.166065 Eh
Sum of electronic and thermal Enthalpies -732.165120 Eh
Sum of electronic and thermal Free Energies -732.235674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0653 -2.0042 -3.2043 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4282 -110.6581 -114.0329 -1.5072 0.2512 -5.3901

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