GENERAL INFO

Title: 000200838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119916
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: -732.542165447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3179 -2.2136 3.7788 4.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5873 -116.0600 -116.2865 4.7838 -0.5775 5.3503

JOB |

Energies

Energy Value Units
SCF Done: -732.542092592 Eh
Zero-point correction 0.362742 Eh
Thermal correction to Energy 0.382922 Eh
Thermal correction to Enthalpy 0.383867 Eh
Thermal correction to Gibbs Free Energy 0.313375 Eh
Sum of electronic and zero-point Energies -732.179351 Eh
Sum of electronic and thermal Energies -732.159170 Eh
Sum of electronic and thermal Enthalpies -732.158226 Eh
Sum of electronic and thermal Free Energies -732.228718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3907 -2.0468 -3.8461 4.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5589 -115.2347 -117.0996 -5.7281 -1.6527 -5.4114

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