GENERAL INFO

Title: 000272350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2O2
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: -1183.70517119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5450 6.0129 -0.7046 6.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8424 -168.9272 -152.2901 6.5758 9.0426 -1.4211

JOB |

Energies

Energy Value Units
SCF Done: -1183.70516897 Eh
Zero-point correction 0.352598 Eh
Thermal correction to Energy 0.375865 Eh
Thermal correction to Enthalpy 0.376809 Eh
Thermal correction to Gibbs Free Energy 0.299000 Eh
Sum of electronic and zero-point Energies -1183.352571 Eh
Sum of electronic and thermal Energies -1183.329304 Eh
Sum of electronic and thermal Enthalpies -1183.328360 Eh
Sum of electronic and thermal Free Energies -1183.406169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 6.0058 0.2493 6.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4795 -169.1820 -152.2858 -4.8547 9.3979 3.1313

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