GENERAL INFO

Title: 000055507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -816.027391446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4409 -0.9806 -0.0011 7.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1814 -82.8470 -99.3209 -12.4121 0.0065 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -816.027390959 Eh
Zero-point correction 0.165400 Eh
Thermal correction to Energy 0.178252 Eh
Thermal correction to Enthalpy 0.179196 Eh
Thermal correction to Gibbs Free Energy 0.125731 Eh
Sum of electronic and zero-point Energies -815.861991 Eh
Sum of electronic and thermal Energies -815.849139 Eh
Sum of electronic and thermal Enthalpies -815.848195 Eh
Sum of electronic and thermal Free Energies -815.901660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4436 -0.9606 0.0011 7.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6046 -82.9746 -99.3208 12.3138 0.0067 -0.0005

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