GENERAL INFO

Title: 000216742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -924.010109408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 -0.1211 0.5609 0.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4425 -135.4695 -129.3576 1.5985 0.1714 -1.7518

JOB |

Energies

Energy Value Units
SCF Done: -924.010089169 Eh
Zero-point correction 0.417873 Eh
Thermal correction to Energy 0.439253 Eh
Thermal correction to Enthalpy 0.440197 Eh
Thermal correction to Gibbs Free Energy 0.364480 Eh
Sum of electronic and zero-point Energies -923.592216 Eh
Sum of electronic and thermal Energies -923.570836 Eh
Sum of electronic and thermal Enthalpies -923.569892 Eh
Sum of electronic and thermal Free Energies -923.645609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 0.1699 0.5610 0.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2786 -135.4064 -129.6492 1.7795 0.2825 2.0559

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