GENERAL INFO

Title: 000212790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N6
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: -1256.95421779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2280 2.8110 -0.9379 8.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1699 -160.4540 -170.0687 13.9520 0.5013 -0.1927

JOB |

Energies

Energy Value Units
SCF Done: -1256.95423492 Eh
Zero-point correction 0.459270 Eh
Thermal correction to Energy 0.484753 Eh
Thermal correction to Enthalpy 0.485697 Eh
Thermal correction to Gibbs Free Energy 0.397949 Eh
Sum of electronic and zero-point Energies -1256.494965 Eh
Sum of electronic and thermal Energies -1256.469482 Eh
Sum of electronic and thermal Enthalpies -1256.468538 Eh
Sum of electronic and thermal Free Energies -1256.556286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2685 -2.6801 0.9644 8.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.5183 -159.8017 -170.1427 -11.8359 0.3820 0.1398

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