GENERAL INFO

Title: 000229536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O2
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: -1068.31982149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9383 -5.9980 0.9117 8.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7028 -140.3510 -143.5813 -24.6534 2.9579 -3.1125

JOB |

Energies

Energy Value Units
SCF Done: -1068.31977715 Eh
Zero-point correction 0.313930 Eh
Thermal correction to Energy 0.333582 Eh
Thermal correction to Enthalpy 0.334526 Eh
Thermal correction to Gibbs Free Energy 0.264341 Eh
Sum of electronic and zero-point Energies -1068.005847 Eh
Sum of electronic and thermal Energies -1067.986195 Eh
Sum of electronic and thermal Enthalpies -1067.985251 Eh
Sum of electronic and thermal Free Energies -1068.055436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5672 6.4091 0.0379 8.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6131 -143.0315 -144.3105 -25.9006 0.2646 3.3209

Report data Creative Commons License
This HTML file Creative Commons License