GENERAL INFO

Title: 000071929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -872.733876592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0168 0.2527 0.4808 12.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5589 -117.4285 -120.7271 -1.2271 -1.6295 2.3706

JOB |

Energies

Energy Value Units
SCF Done: -872.733761805 Eh
Zero-point correction 0.485701 Eh
Thermal correction to Energy 0.507368 Eh
Thermal correction to Enthalpy 0.508312 Eh
Thermal correction to Gibbs Free Energy 0.431797 Eh
Sum of electronic and zero-point Energies -872.248060 Eh
Sum of electronic and thermal Energies -872.226394 Eh
Sum of electronic and thermal Enthalpies -872.225450 Eh
Sum of electronic and thermal Free Energies -872.301965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2922 -0.1692 0.4486 11.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0781 -117.5558 -120.6144 -0.3017 1.8451 -2.4197

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