GENERAL INFO

Title: 000096453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 4
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: -893.385549146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4698 3.1449 -0.0081 7.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4571 -100.6624 -109.7138 7.8921 -0.1186 -0.2141

JOB |

Energies

Energy Value Units
SCF Done: -893.385543195 Eh
Zero-point correction 0.199586 Eh
Thermal correction to Energy 0.214374 Eh
Thermal correction to Enthalpy 0.215319 Eh
Thermal correction to Gibbs Free Energy 0.156831 Eh
Sum of electronic and zero-point Energies -893.185957 Eh
Sum of electronic and thermal Energies -893.171169 Eh
Sum of electronic and thermal Enthalpies -893.170225 Eh
Sum of electronic and thermal Free Energies -893.228712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4255 3.2343 0.0014 7.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1731 -100.5286 -109.7194 -7.9106 -0.0217 -0.0108

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