GENERAL INFO

Title: 000280098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO5
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: -892.473655732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9095 0.6957 0.0967 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7991 -103.0475 -103.9064 -25.7879 -0.9874 -0.5024

JOB |

Energies

Energy Value Units
SCF Done: -892.473656356 Eh
Zero-point correction 0.190898 Eh
Thermal correction to Energy 0.206499 Eh
Thermal correction to Enthalpy 0.207443 Eh
Thermal correction to Gibbs Free Energy 0.147034 Eh
Sum of electronic and zero-point Energies -892.282759 Eh
Sum of electronic and thermal Energies -892.267158 Eh
Sum of electronic and thermal Enthalpies -892.266214 Eh
Sum of electronic and thermal Free Energies -892.326622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8859 0.7935 -0.0032 2.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5816 -104.6374 -103.8556 -24.7784 0.0449 0.0207

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