GENERAL INFO

Title: 000060555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -962.121270491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4050 0.8256 0.4976 1.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0117 -135.2370 -147.7363 5.9895 -4.4108 2.2654

JOB |

Energies

Energy Value Units
SCF Done: -962.121208910 Eh
Zero-point correction 0.426359 Eh
Thermal correction to Energy 0.447635 Eh
Thermal correction to Enthalpy 0.448579 Eh
Thermal correction to Gibbs Free Energy 0.372427 Eh
Sum of electronic and zero-point Energies -961.694850 Eh
Sum of electronic and thermal Energies -961.673574 Eh
Sum of electronic and thermal Enthalpies -961.672629 Eh
Sum of electronic and thermal Free Energies -961.748782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 -0.8781 -0.3701 1.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6259 -135.1761 -148.0406 -5.1929 5.2796 0.4876

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