GENERAL INFO

Title: 000074982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -885.986231689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8761 0.1409 0.8785 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7375 -130.9912 -130.2333 -1.8625 -5.4550 -1.6351

JOB |

Energies

Energy Value Units
SCF Done: -885.986200762 Eh
Zero-point correction 0.412751 Eh
Thermal correction to Energy 0.433908 Eh
Thermal correction to Enthalpy 0.434852 Eh
Thermal correction to Gibbs Free Energy 0.360478 Eh
Sum of electronic and zero-point Energies -885.573449 Eh
Sum of electronic and thermal Energies -885.552293 Eh
Sum of electronic and thermal Enthalpies -885.551349 Eh
Sum of electronic and thermal Free Energies -885.625723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8754 -0.2238 0.8619 1.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3411 -130.9724 -130.0121 -3.5882 5.1051 1.0159

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