GENERAL INFO

Title: 000189239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 O 2
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: -819.183036712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5171 -4.4107 -0.0008 7.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8592 -99.1655 -112.9633 16.7777 0.0030 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -819.183023457 Eh
Zero-point correction 0.204806 Eh
Thermal correction to Energy 0.217992 Eh
Thermal correction to Enthalpy 0.218936 Eh
Thermal correction to Gibbs Free Energy 0.164905 Eh
Sum of electronic and zero-point Energies -818.978218 Eh
Sum of electronic and thermal Energies -818.965032 Eh
Sum of electronic and thermal Enthalpies -818.964088 Eh
Sum of electronic and thermal Free Energies -819.018119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7348 4.1232 0.0008 7.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9285 -97.1229 -112.9631 -15.6742 -0.0035 -0.0020

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