GENERAL INFO

Title: 000266246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N6
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: -1409.09242167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3236 -2.9792 -3.2335 4.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9847 -195.3621 -188.8340 8.4304 6.4183 19.1443

JOB |

Energies

Energy Value Units
SCF Done: -1409.09240523 Eh
Zero-point correction 0.474537 Eh
Thermal correction to Energy 0.504216 Eh
Thermal correction to Enthalpy 0.505160 Eh
Thermal correction to Gibbs Free Energy 0.409021 Eh
Sum of electronic and zero-point Energies -1408.617868 Eh
Sum of electronic and thermal Energies -1408.588189 Eh
Sum of electronic and thermal Enthalpies -1408.587245 Eh
Sum of electronic and thermal Free Energies -1408.683384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5497 4.3085 -0.3504 4.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9688 -170.5964 -211.3762 -10.6768 2.2243 -2.1765

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