GENERAL INFO

Title: 000070674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 2 O 1
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: -1107.39722793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2339 3.6849 -0.0023 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4839 -155.0704 -156.4746 -3.9569 0.0040 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1107.39722926 Eh
Zero-point correction 0.328309 Eh
Thermal correction to Energy 0.348018 Eh
Thermal correction to Enthalpy 0.348962 Eh
Thermal correction to Gibbs Free Energy 0.277525 Eh
Sum of electronic and zero-point Energies -1107.068921 Eh
Sum of electronic and thermal Energies -1107.049211 Eh
Sum of electronic and thermal Enthalpies -1107.048267 Eh
Sum of electronic and thermal Free Energies -1107.119705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2264 -3.6854 0.0000 3.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4753 -155.3720 -156.4746 3.9299 -0.0006 0.0003

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