GENERAL INFO

Title: 000055506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 5
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: -968.489381479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6598 3.0419 -0.2673 8.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0542 -110.7963 -114.8541 3.2363 -0.9451 -0.5371

JOB |

Energies

Energy Value Units
SCF Done: -968.489399299 Eh
Zero-point correction 0.201860 Eh
Thermal correction to Energy 0.218391 Eh
Thermal correction to Enthalpy 0.219336 Eh
Thermal correction to Gibbs Free Energy 0.155694 Eh
Sum of electronic and zero-point Energies -968.287540 Eh
Sum of electronic and thermal Energies -968.271008 Eh
Sum of electronic and thermal Enthalpies -968.270064 Eh
Sum of electronic and thermal Free Energies -968.333705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5397 3.3394 -0.0003 8.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0051 -109.9602 -114.9140 -2.7465 -0.1100 0.0047

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