GENERAL INFO

Title: 000049556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33232
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: -962.078286270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 -1.7294 -0.3490 1.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2307 -143.7163 -134.1201 -6.5871 7.0279 5.4598

JOB |

Energies

Energy Value Units
SCF Done: -962.078230036 Eh
Zero-point correction 0.425758 Eh
Thermal correction to Energy 0.446767 Eh
Thermal correction to Enthalpy 0.447712 Eh
Thermal correction to Gibbs Free Energy 0.374737 Eh
Sum of electronic and zero-point Energies -961.652472 Eh
Sum of electronic and thermal Energies -961.631463 Eh
Sum of electronic and thermal Enthalpies -961.630519 Eh
Sum of electronic and thermal Free Energies -961.703493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2405 1.7697 -0.1513 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2211 -141.8673 -135.0690 -5.8229 -7.9444 -5.7811

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