GENERAL INFO

Title: 000190163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 O 3
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: -1047.78651642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3491 -5.6395 -0.0006 8.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1473 -124.7964 -142.5420 -10.0264 0.0006 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1047.78652761 Eh
Zero-point correction 0.254952 Eh
Thermal correction to Energy 0.271089 Eh
Thermal correction to Enthalpy 0.272033 Eh
Thermal correction to Gibbs Free Energy 0.211897 Eh
Sum of electronic and zero-point Energies -1047.531576 Eh
Sum of electronic and thermal Energies -1047.515439 Eh
Sum of electronic and thermal Enthalpies -1047.514495 Eh
Sum of electronic and thermal Free Energies -1047.574631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4334 5.5430 0.0006 8.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3182 -124.0548 -142.5419 9.4027 -0.0007 -0.0040

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