GENERAL INFO

Title: 000147805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 6
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: -1105.95873183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 4.3102 -2.1886 5.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8927 -184.4061 -154.8449 -0.1912 -5.0389 -3.1174

JOB |

Energies

Energy Value Units
SCF Done: -1105.95866953 Eh
Zero-point correction 0.455964 Eh
Thermal correction to Energy 0.482121 Eh
Thermal correction to Enthalpy 0.483065 Eh
Thermal correction to Gibbs Free Energy 0.398725 Eh
Sum of electronic and zero-point Energies -1105.502705 Eh
Sum of electronic and thermal Energies -1105.476549 Eh
Sum of electronic and thermal Enthalpies -1105.475605 Eh
Sum of electronic and thermal Free Energies -1105.559945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6886 -3.5372 -1.8867 5.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6461 -177.4485 -155.1254 21.4032 4.2543 6.3932

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