GENERAL INFO

Title: 000271092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22N4O2
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: -1447.65441077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 -0.3055 0.7836 0.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6643 -179.8153 -183.9786 -14.6734 -1.6868 -0.6017

JOB |

Energies

Energy Value Units
SCF Done: -1447.65435455 Eh
Zero-point correction 0.430052 Eh
Thermal correction to Energy 0.457434 Eh
Thermal correction to Enthalpy 0.458378 Eh
Thermal correction to Gibbs Free Energy 0.367485 Eh
Sum of electronic and zero-point Energies -1447.224303 Eh
Sum of electronic and thermal Energies -1447.196921 Eh
Sum of electronic and thermal Enthalpies -1447.195977 Eh
Sum of electronic and thermal Free Energies -1447.286870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 0.2374 -0.8045 0.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1790 -184.1449 -183.9792 11.7342 0.5605 -1.5052

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