GENERAL INFO

Title: 000206518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N2
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: -927.624262708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 0.2620 0.6029 0.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6945 -137.7495 -141.0533 -3.7771 -0.8748 -6.3866

JOB |

Energies

Energy Value Units
SCF Done: -927.624305017 Eh
Zero-point correction 0.482456 Eh
Thermal correction to Energy 0.506494 Eh
Thermal correction to Enthalpy 0.507438 Eh
Thermal correction to Gibbs Free Energy 0.427488 Eh
Sum of electronic and zero-point Energies -927.141849 Eh
Sum of electronic and thermal Energies -927.117811 Eh
Sum of electronic and thermal Enthalpies -927.116867 Eh
Sum of electronic and thermal Free Energies -927.196817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5284 -0.3879 -0.5178 0.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1494 -142.5818 -137.0102 3.3480 -0.9792 -5.8078

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