GENERAL INFO

Title: 000086560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58546
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: -962.080288426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7276 -0.3279 3.7586 3.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4363 -138.1889 -149.4753 3.2087 1.2620 -3.3429

JOB |

Energies

Energy Value Units
SCF Done: -962.080176089 Eh
Zero-point correction 0.423219 Eh
Thermal correction to Energy 0.445666 Eh
Thermal correction to Enthalpy 0.446610 Eh
Thermal correction to Gibbs Free Energy 0.369174 Eh
Sum of electronic and zero-point Energies -961.656957 Eh
Sum of electronic and thermal Energies -961.634510 Eh
Sum of electronic and thermal Enthalpies -961.633566 Eh
Sum of electronic and thermal Free Energies -961.711002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6753 1.1581 -3.6006 3.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9674 -137.0517 -150.6472 -2.8229 -2.6303 -0.4927

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