GENERAL INFO

Title: 000078596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 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: -893.180151850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 -0.0581 -0.0528 0.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9390 -141.8754 -134.3965 -5.4323 3.0345 -0.3050

JOB |

Energies

Energy Value Units
SCF Done: -893.180175391 Eh
Zero-point correction 0.551634 Eh
Thermal correction to Energy 0.574491 Eh
Thermal correction to Enthalpy 0.575435 Eh
Thermal correction to Gibbs Free Energy 0.498498 Eh
Sum of electronic and zero-point Energies -892.628541 Eh
Sum of electronic and thermal Energies -892.605684 Eh
Sum of electronic and thermal Enthalpies -892.604740 Eh
Sum of electronic and thermal Free Energies -892.681677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0523 0.0550 0.0558 0.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9272 -141.8392 -134.4486 5.5977 -2.7043 -0.7398

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