GENERAL INFO

Title: 000273865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO4
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: -817.331334639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8884 0.8283 1.4132 1.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1963 -86.4143 -104.7059 6.0844 -6.7118 -0.6585

JOB |

Energies

Energy Value Units
SCF Done: -817.331368427 Eh
Zero-point correction 0.186440 Eh
Thermal correction to Energy 0.201063 Eh
Thermal correction to Enthalpy 0.202008 Eh
Thermal correction to Gibbs Free Energy 0.143639 Eh
Sum of electronic and zero-point Energies -817.144928 Eh
Sum of electronic and thermal Energies -817.130305 Eh
Sum of electronic and thermal Enthalpies -817.129361 Eh
Sum of electronic and thermal Free Energies -817.187730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8121 -0.6717 -1.5367 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1843 -86.0150 -104.6311 -7.1047 4.8918 1.8551

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