GENERAL INFO

Title: 000117321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 23 N 1 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: -1359.44707449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0045 0.4431 -5.6852 6.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6465 -166.2930 -203.0410 -0.2999 -8.4155 7.7599

JOB |

Energies

Energy Value Units
SCF Done: -1359.44707859 Eh
Zero-point correction 0.433488 Eh
Thermal correction to Energy 0.459986 Eh
Thermal correction to Enthalpy 0.460930 Eh
Thermal correction to Gibbs Free Energy 0.376524 Eh
Sum of electronic and zero-point Energies -1359.013590 Eh
Sum of electronic and thermal Energies -1358.987093 Eh
Sum of electronic and thermal Enthalpies -1358.986149 Eh
Sum of electronic and thermal Free Energies -1359.070555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9707 -0.5108 -5.7033 6.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8696 -166.8196 -202.1050 0.7953 8.8850 -8.8277

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