GENERAL INFO

Title: 000105022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -894.355520004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4554 2.6580 -0.0067 6.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0687 -96.9163 -118.2466 8.3978 -0.0732 -0.1790

JOB |

Energies

Energy Value Units
SCF Done: -894.355502359 Eh
Zero-point correction 0.208708 Eh
Thermal correction to Energy 0.223019 Eh
Thermal correction to Enthalpy 0.223963 Eh
Thermal correction to Gibbs Free Energy 0.166713 Eh
Sum of electronic and zero-point Energies -894.146795 Eh
Sum of electronic and thermal Energies -894.132484 Eh
Sum of electronic and thermal Enthalpies -894.131540 Eh
Sum of electronic and thermal Free Energies -894.188789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4217 2.7261 -0.0018 6.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3753 -96.8173 -118.2477 8.4154 0.0342 0.0719

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