GENERAL INFO

Title: 000215748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O3
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: -1142.34576697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7281 -0.1825 -0.0526 1.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0392 -141.2917 -155.7772 10.5806 2.5121 3.0540

JOB |

Energies

Energy Value Units
SCF Done: -1142.34574014 Eh
Zero-point correction 0.297046 Eh
Thermal correction to Energy 0.317530 Eh
Thermal correction to Enthalpy 0.318474 Eh
Thermal correction to Gibbs Free Energy 0.244112 Eh
Sum of electronic and zero-point Energies -1142.048694 Eh
Sum of electronic and thermal Energies -1142.028210 Eh
Sum of electronic and thermal Enthalpies -1142.027266 Eh
Sum of electronic and thermal Free Energies -1142.101628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7245 -0.2182 -0.0064 1.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5343 -140.2639 -156.3978 11.6527 0.0613 -0.0250

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