GENERAL INFO

Title: 000231247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N4
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: -1221.27772806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0020 0.3654 0.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3597 -144.2270 -175.3643 7.3903 0.0424 0.1782

JOB |

Energies

Energy Value Units
SCF Done: -1221.27769329 Eh
Zero-point correction 0.411639 Eh
Thermal correction to Energy 0.436968 Eh
Thermal correction to Enthalpy 0.437912 Eh
Thermal correction to Gibbs Free Energy 0.352402 Eh
Sum of electronic and zero-point Energies -1220.866054 Eh
Sum of electronic and thermal Energies -1220.840725 Eh
Sum of electronic and thermal Enthalpies -1220.839781 Eh
Sum of electronic and thermal Free Energies -1220.925292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 0.3653 0.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4358 -143.1506 -175.3576 4.8153 -0.0006 0.0040

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