GENERAL INFO

Title: 000066163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39757
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: -963.268898440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 0.2407 -3.9487 3.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9597 -136.4388 -155.5107 2.0357 -2.7560 1.0831

JOB |

Energies

Energy Value Units
SCF Done: -963.268778491 Eh
Zero-point correction 0.441292 Eh
Thermal correction to Energy 0.465508 Eh
Thermal correction to Enthalpy 0.466452 Eh
Thermal correction to Gibbs Free Energy 0.386096 Eh
Sum of electronic and zero-point Energies -962.827487 Eh
Sum of electronic and thermal Energies -962.803271 Eh
Sum of electronic and thermal Enthalpies -962.802326 Eh
Sum of electronic and thermal Free Energies -962.882682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 1.4444 -3.6767 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3628 -139.1747 -152.9267 0.1465 4.7612 6.9369

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