GENERAL INFO

Title: 000005072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3
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: -979.359531143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5702 -0.9681 -0.1196 2.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2956 -131.9019 -150.1622 -0.5183 -5.7689 1.3688

JOB |

Energies

Energy Value Units
SCF Done: -979.359502159 Eh
Zero-point correction 0.436898 Eh
Thermal correction to Energy 0.457821 Eh
Thermal correction to Enthalpy 0.458765 Eh
Thermal correction to Gibbs Free Energy 0.386437 Eh
Sum of electronic and zero-point Energies -978.922604 Eh
Sum of electronic and thermal Energies -978.901682 Eh
Sum of electronic and thermal Enthalpies -978.900737 Eh
Sum of electronic and thermal Free Energies -978.973065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4975 -1.1477 0.0485 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6848 -132.1170 -149.9343 -2.0419 -5.8463 -0.8109

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