GENERAL INFO

Title: 000285804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N6
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: -1137.94948846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2417 1.3617 0.3794 1.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9559 -135.7616 -157.6112 -6.5915 3.0788 2.8684

JOB |

Energies

Energy Value Units
SCF Done: -1137.94953435 Eh
Zero-point correction 0.348750 Eh
Thermal correction to Energy 0.370799 Eh
Thermal correction to Enthalpy 0.371743 Eh
Thermal correction to Gibbs Free Energy 0.295949 Eh
Sum of electronic and zero-point Energies -1137.600784 Eh
Sum of electronic and thermal Energies -1137.578736 Eh
Sum of electronic and thermal Enthalpies -1137.577792 Eh
Sum of electronic and thermal Free Energies -1137.653586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1806 -1.4602 0.1093 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3281 -135.0621 -158.0369 -6.2433 -3.2196 2.0831

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