GENERAL INFO

Title: 000266014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166184
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: -1144.67028467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 1.0123 3.3948 4.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2799 -133.8507 -153.4089 -4.0580 -13.6054 0.1212

JOB |

Energies

Energy Value Units
SCF Done: -1144.67029829 Eh
Zero-point correction 0.340710 Eh
Thermal correction to Energy 0.362613 Eh
Thermal correction to Enthalpy 0.363557 Eh
Thermal correction to Gibbs Free Energy 0.286906 Eh
Sum of electronic and zero-point Energies -1144.329589 Eh
Sum of electronic and thermal Energies -1144.307686 Eh
Sum of electronic and thermal Enthalpies -1144.306741 Eh
Sum of electronic and thermal Free Energies -1144.383392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1469 0.7543 -3.5570 4.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2866 -134.2643 -154.1078 3.2193 -13.3966 -1.1463

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