GENERAL INFO

Title: 000146573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78582
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: -894.332873205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2450 2.2001 0.0004 7.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2334 -101.8771 -118.3562 -0.6425 0.0011 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -894.332873022 Eh
Zero-point correction 0.207775 Eh
Thermal correction to Energy 0.222327 Eh
Thermal correction to Enthalpy 0.223271 Eh
Thermal correction to Gibbs Free Energy 0.165775 Eh
Sum of electronic and zero-point Energies -894.125098 Eh
Sum of electronic and thermal Energies -894.110546 Eh
Sum of electronic and thermal Enthalpies -894.109602 Eh
Sum of electronic and thermal Free Energies -894.167098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2496 2.1848 0.0004 7.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9792 -101.7504 -118.3562 -0.9318 0.0012 0.0034

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