GENERAL INFO

Title: 000096017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 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: -854.117480339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6552 -5.7379 -0.0010 8.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6370 -105.3334 -103.4899 -9.2933 0.0056 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -854.117480746 Eh
Zero-point correction 0.171836 Eh
Thermal correction to Energy 0.185128 Eh
Thermal correction to Enthalpy 0.186072 Eh
Thermal correction to Gibbs Free Energy 0.131113 Eh
Sum of electronic and zero-point Energies -853.945645 Eh
Sum of electronic and thermal Energies -853.932353 Eh
Sum of electronic and thermal Enthalpies -853.931409 Eh
Sum of electronic and thermal Free Energies -853.986368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6437 -5.7492 0.0010 8.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9201 -105.1331 -103.4900 9.7368 0.0055 -0.0012

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