GENERAL INFO

Title: 000282683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O4
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: -1296.00458092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5530 1.0872 0.1217 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1069 -175.9475 -154.3223 -21.5724 3.5124 -2.1679

JOB |

Energies

Energy Value Units
SCF Done: -1296.00452556 Eh
Zero-point correction 0.354042 Eh
Thermal correction to Energy 0.379446 Eh
Thermal correction to Enthalpy 0.380390 Eh
Thermal correction to Gibbs Free Energy 0.296007 Eh
Sum of electronic and zero-point Energies -1295.650484 Eh
Sum of electronic and thermal Energies -1295.625080 Eh
Sum of electronic and thermal Enthalpies -1295.624135 Eh
Sum of electronic and thermal Free Energies -1295.708518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4583 -1.1207 0.1844 1.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6546 -179.1244 -154.5336 -20.7378 -2.5004 3.3776

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