GENERAL INFO

Title: 000071681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -869.970358594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4900 0.8009 0.3931 1.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7638 -131.5225 -124.4766 -2.9760 -0.4746 3.0116

JOB |

Energies

Energy Value Units
SCF Done: -869.970420669 Eh
Zero-point correction 0.425046 Eh
Thermal correction to Energy 0.445827 Eh
Thermal correction to Enthalpy 0.446771 Eh
Thermal correction to Gibbs Free Energy 0.373999 Eh
Sum of electronic and zero-point Energies -869.545374 Eh
Sum of electronic and thermal Energies -869.524594 Eh
Sum of electronic and thermal Enthalpies -869.523650 Eh
Sum of electronic and thermal Free Energies -869.596421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 -0.8223 0.2922 1.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6980 -130.9655 -125.3620 -2.7761 0.1389 -3.8461

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