GENERAL INFO

Title: 000260760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159285
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: -1183.78739843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0537 0.0006 -0.0015 4.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3209 -163.9984 -165.4944 -0.0112 -0.0032 3.5336

JOB |

Energies

Energy Value Units
SCF Done: -1183.78745777 Eh
Zero-point correction 0.355170 Eh
Thermal correction to Energy 0.377430 Eh
Thermal correction to Enthalpy 0.378374 Eh
Thermal correction to Gibbs Free Energy 0.303531 Eh
Sum of electronic and zero-point Energies -1183.432288 Eh
Sum of electronic and thermal Energies -1183.410028 Eh
Sum of electronic and thermal Enthalpies -1183.409084 Eh
Sum of electronic and thermal Free Energies -1183.483927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0536 0.0008 0.0016 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1740 -163.4349 -166.0593 0.0034 0.0029 3.3652

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