GENERAL INFO

Title: 000278713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H19NO3
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: -1357.05686901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 1.6100 2.1422 3.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9611 -164.7719 -190.2897 -9.4134 -9.1037 7.8043

JOB |

Energies

Energy Value Units
SCF Done: -1357.05687018 Eh
Zero-point correction 0.388864 Eh
Thermal correction to Energy 0.413833 Eh
Thermal correction to Enthalpy 0.414778 Eh
Thermal correction to Gibbs Free Energy 0.332776 Eh
Sum of electronic and zero-point Energies -1356.668007 Eh
Sum of electronic and thermal Energies -1356.643037 Eh
Sum of electronic and thermal Enthalpies -1356.642093 Eh
Sum of electronic and thermal Free Energies -1356.724095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1374 0.8023 -2.5292 3.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7920 -172.6542 -181.9008 5.7965 -11.8605 -13.9924

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