GENERAL INFO

Title: 000232084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O3
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: -1144.75600932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2253 -2.4452 1.5307 4.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0786 -115.2033 -151.0114 12.4543 -4.7781 3.5343

JOB |

Energies

Energy Value Units
SCF Done: -1144.75596921 Eh
Zero-point correction 0.341616 Eh
Thermal correction to Energy 0.364401 Eh
Thermal correction to Enthalpy 0.365345 Eh
Thermal correction to Gibbs Free Energy 0.285905 Eh
Sum of electronic and zero-point Energies -1144.414354 Eh
Sum of electronic and thermal Energies -1144.391568 Eh
Sum of electronic and thermal Enthalpies -1144.390624 Eh
Sum of electronic and thermal Free Energies -1144.470065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0288 0.1886 1.5655 4.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5484 -139.0775 -151.1038 23.1862 2.7673 -5.1800

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