GENERAL INFO

Title: 000202510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -743.120398950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6762 0.0004 -2.4393 6.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6438 -110.0745 -90.3431 -0.0115 4.5629 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -743.120396893 Eh
Zero-point correction 0.191179 Eh
Thermal correction to Energy 0.204248 Eh
Thermal correction to Enthalpy 0.205192 Eh
Thermal correction to Gibbs Free Energy 0.148313 Eh
Sum of electronic and zero-point Energies -742.929218 Eh
Sum of electronic and thermal Energies -742.916149 Eh
Sum of electronic and thermal Enthalpies -742.915205 Eh
Sum of electronic and thermal Free Energies -742.972084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6593 -0.0024 2.4782 6.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4782 -110.0746 -90.6509 0.0116 -4.7945 -0.0120

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