GENERAL INFO

Title: 000084551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 18 N 2 O 3
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: -1525.40243224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6468 2.6291 -0.8244 6.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6760 -191.5202 -210.4036 36.2926 -0.4044 -0.7620

JOB |

Energies

Energy Value Units
SCF Done: -1525.40241000 Eh
Zero-point correction 0.404560 Eh
Thermal correction to Energy 0.430630 Eh
Thermal correction to Enthalpy 0.431574 Eh
Thermal correction to Gibbs Free Energy 0.347998 Eh
Sum of electronic and zero-point Energies -1524.997850 Eh
Sum of electronic and thermal Energies -1524.971780 Eh
Sum of electronic and thermal Enthalpies -1524.970836 Eh
Sum of electronic and thermal Free Energies -1525.054412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6234 -2.6378 -0.9460 6.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0463 -191.9997 -210.4011 36.3949 1.3029 0.9152

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