GENERAL INFO

Title: 000225719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32N4
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: -1037.02749573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3374 -0.0539 -0.3765 0.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4745 -145.7876 -155.2808 3.3110 6.9783 0.3723

JOB |

Energies

Energy Value Units
SCF Done: -1037.02742569 Eh
Zero-point correction 0.490847 Eh
Thermal correction to Energy 0.517868 Eh
Thermal correction to Enthalpy 0.518812 Eh
Thermal correction to Gibbs Free Energy 0.430039 Eh
Sum of electronic and zero-point Energies -1036.536579 Eh
Sum of electronic and thermal Energies -1036.509557 Eh
Sum of electronic and thermal Enthalpies -1036.508613 Eh
Sum of electronic and thermal Free Energies -1036.597387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3407 0.0981 0.3637 0.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5243 -145.8669 -155.3740 -4.0568 -6.1577 -0.8624

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