GENERAL INFO

Title: 000282074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O
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: -1265.57259400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8617 0.9379 2.7733 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8819 -175.6132 -177.9629 1.8705 1.3156 -5.7790

JOB |

Energies

Energy Value Units
SCF Done: -1265.57250423 Eh
Zero-point correction 0.462606 Eh
Thermal correction to Energy 0.488681 Eh
Thermal correction to Enthalpy 0.489625 Eh
Thermal correction to Gibbs Free Energy 0.401717 Eh
Sum of electronic and zero-point Energies -1265.109899 Eh
Sum of electronic and thermal Energies -1265.083823 Eh
Sum of electronic and thermal Enthalpies -1265.082879 Eh
Sum of electronic and thermal Free Energies -1265.170787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 -0.9574 2.8328 3.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6428 -175.5100 -178.2932 -0.3696 0.2282 5.8322

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