GENERAL INFO

Title: 000230772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO4
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: -778.008818229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4445 -1.0784 0.2006 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9177 -76.0282 -92.5349 -8.3475 -0.2014 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -778.008818919 Eh
Zero-point correction 0.159964 Eh
Thermal correction to Energy 0.172546 Eh
Thermal correction to Enthalpy 0.173490 Eh
Thermal correction to Gibbs Free Energy 0.119816 Eh
Sum of electronic and zero-point Energies -777.848855 Eh
Sum of electronic and thermal Energies -777.836273 Eh
Sum of electronic and thermal Enthalpies -777.835329 Eh
Sum of electronic and thermal Free Energies -777.889003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4901 -0.8917 0.0015 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1035 -76.6202 -92.5919 -9.9935 0.0385 0.0128

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