GENERAL INFO

Title: 000280493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20N2O2
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: -1337.21888293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1862 0.9775 0.6497 1.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9905 -163.3223 -195.3400 -11.4010 -7.4973 3.8452

JOB |

Energies

Energy Value Units
SCF Done: -1337.21889982 Eh
Zero-point correction 0.401908 Eh
Thermal correction to Energy 0.427024 Eh
Thermal correction to Enthalpy 0.427968 Eh
Thermal correction to Gibbs Free Energy 0.345120 Eh
Sum of electronic and zero-point Energies -1336.816992 Eh
Sum of electronic and thermal Energies -1336.791876 Eh
Sum of electronic and thermal Enthalpies -1336.790932 Eh
Sum of electronic and thermal Free Energies -1336.873780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1521 -0.9152 -0.7878 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3415 -167.2846 -191.7583 6.8490 12.2456 9.2514

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