GENERAL INFO

Title: 000064336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -926.442620297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9765 0.0930 -0.0484 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3806 -136.3142 -137.8133 1.5646 3.9297 -1.5831

JOB |

Energies

Energy Value Units
SCF Done: -926.442311378 Eh
Zero-point correction 0.469355 Eh
Thermal correction to Energy 0.487764 Eh
Thermal correction to Enthalpy 0.488708 Eh
Thermal correction to Gibbs Free Energy 0.422758 Eh
Sum of electronic and zero-point Energies -925.972956 Eh
Sum of electronic and thermal Energies -925.954548 Eh
Sum of electronic and thermal Enthalpies -925.953604 Eh
Sum of electronic and thermal Free Energies -926.019553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 0.1211 0.0537 0.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2680 -135.5312 -138.9035 -0.2078 4.1843 0.7848

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