GENERAL INFO

Title: 000283209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2O2
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: -1261.03409347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9760 -1.1690 5.5873 6.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3912 -161.4144 -168.8527 2.0766 -6.1014 -7.4942

JOB |

Energies

Energy Value Units
SCF Done: -1261.03409245 Eh
Zero-point correction 0.388117 Eh
Thermal correction to Energy 0.412443 Eh
Thermal correction to Enthalpy 0.413388 Eh
Thermal correction to Gibbs Free Energy 0.332156 Eh
Sum of electronic and zero-point Energies -1260.645976 Eh
Sum of electronic and thermal Energies -1260.621649 Eh
Sum of electronic and thermal Enthalpies -1260.620705 Eh
Sum of electronic and thermal Free Energies -1260.701937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0338 -1.0548 -5.5894 6.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4676 -161.6124 -168.4816 -1.7858 -6.1100 7.8873

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