GENERAL INFO

Title: 000286370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178541
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: -1183.80521693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.9288 0.0009 6.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1170 -160.7269 -167.5177 -0.0008 -2.2110 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1183.80521659 Eh
Zero-point correction 0.356580 Eh
Thermal correction to Energy 0.379427 Eh
Thermal correction to Enthalpy 0.380371 Eh
Thermal correction to Gibbs Free Energy 0.300404 Eh
Sum of electronic and zero-point Energies -1183.448636 Eh
Sum of electronic and thermal Energies -1183.425790 Eh
Sum of electronic and thermal Enthalpies -1183.424845 Eh
Sum of electronic and thermal Free Energies -1183.504813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.9288 0.0005 6.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0768 -160.2312 -167.5579 -0.0015 1.5794 -0.0005

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