GENERAL INFO

Title: 000285004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179522
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: -1144.74445864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5764 -3.9229 3.1376 6.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8537 -142.3175 -150.5652 -10.7687 -1.0483 0.1401

JOB |

Energies

Energy Value Units
SCF Done: -1144.74450061 Eh
Zero-point correction 0.342367 Eh
Thermal correction to Energy 0.363818 Eh
Thermal correction to Enthalpy 0.364762 Eh
Thermal correction to Gibbs Free Energy 0.289974 Eh
Sum of electronic and zero-point Energies -1144.402134 Eh
Sum of electronic and thermal Energies -1144.380682 Eh
Sum of electronic and thermal Enthalpies -1144.379738 Eh
Sum of electronic and thermal Free Energies -1144.454526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5371 1.9377 3.7001 6.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9759 -150.7517 -150.2352 -8.1697 -2.1197 0.9096

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