GENERAL INFO

Title: 000205599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2
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: -963.291705620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4661 0.2989 -0.0417 0.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4326 -141.5502 -142.2762 -0.3266 -1.9488 -0.2349

JOB |

Energies

Energy Value Units
SCF Done: -963.291629907 Eh
Zero-point correction 0.449843 Eh
Thermal correction to Energy 0.469971 Eh
Thermal correction to Enthalpy 0.470915 Eh
Thermal correction to Gibbs Free Energy 0.401124 Eh
Sum of electronic and zero-point Energies -962.841787 Eh
Sum of electronic and thermal Energies -962.821659 Eh
Sum of electronic and thermal Enthalpies -962.820715 Eh
Sum of electronic and thermal Free Energies -962.890506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4347 -0.3441 0.0196 0.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7125 -141.4327 -142.2871 0.8889 2.0189 0.0081

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