GENERAL INFO

Title: 000272405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2
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: -964.519620895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2252 1.3117 0.4975 3.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6647 -149.9280 -138.4241 2.9263 -0.1094 9.9978

JOB |

Energies

Energy Value Units
SCF Done: -964.519657117 Eh
Zero-point correction 0.469583 Eh
Thermal correction to Energy 0.493244 Eh
Thermal correction to Enthalpy 0.494188 Eh
Thermal correction to Gibbs Free Energy 0.417861 Eh
Sum of electronic and zero-point Energies -964.050074 Eh
Sum of electronic and thermal Energies -964.026413 Eh
Sum of electronic and thermal Enthalpies -964.025469 Eh
Sum of electronic and thermal Free Energies -964.101796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2109 1.3709 0.4200 3.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1947 -148.2632 -140.0665 2.8289 -0.3842 10.7899

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