GENERAL INFO

Title: 000037634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -963.301491837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3273 -1.7705 -0.8957 2.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4737 -145.4788 -139.2574 -1.0582 -4.9737 1.4296

JOB |

Energies

Energy Value Units
SCF Done: -963.301514942 Eh
Zero-point correction 0.448473 Eh
Thermal correction to Energy 0.470359 Eh
Thermal correction to Enthalpy 0.471303 Eh
Thermal correction to Gibbs Free Energy 0.395067 Eh
Sum of electronic and zero-point Energies -962.853042 Eh
Sum of electronic and thermal Energies -962.831156 Eh
Sum of electronic and thermal Enthalpies -962.830212 Eh
Sum of electronic and thermal Free Energies -962.906448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4013 -1.7429 0.8339 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9715 -145.2224 -139.6379 2.0971 -4.9818 -1.8549

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