GENERAL INFO

Title: 000255289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.271580107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3403 6.4010 0.0372 8.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9035 -85.7776 -94.2172 -5.5083 0.0094 -0.2383

JOB |

Energies

Energy Value Units
SCF Done: -779.271580315 Eh
Zero-point correction 0.182652 Eh
Thermal correction to Energy 0.196321 Eh
Thermal correction to Enthalpy 0.197266 Eh
Thermal correction to Gibbs Free Energy 0.141463 Eh
Sum of electronic and zero-point Energies -779.088928 Eh
Sum of electronic and thermal Energies -779.075259 Eh
Sum of electronic and thermal Enthalpies -779.074315 Eh
Sum of electronic and thermal Free Energies -779.130117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3777 6.3697 0.0003 8.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2263 -85.6024 -94.2170 -5.3261 -0.0027 -0.0047

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