GENERAL INFO

Title: 000286517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191178
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: -817.311927167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8059 0.2139 -0.4580 0.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4711 -82.9304 -110.3253 -0.7335 3.1388 3.5203

JOB |

Energies

Energy Value Units
SCF Done: -817.311947489 Eh
Zero-point correction 0.186073 Eh
Thermal correction to Energy 0.200946 Eh
Thermal correction to Enthalpy 0.201891 Eh
Thermal correction to Gibbs Free Energy 0.142928 Eh
Sum of electronic and zero-point Energies -817.125874 Eh
Sum of electronic and thermal Energies -817.111001 Eh
Sum of electronic and thermal Enthalpies -817.110057 Eh
Sum of electronic and thermal Free Energies -817.169020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 -0.0414 0.3799 0.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5059 -83.3111 -108.0169 3.9122 -6.4475 6.3456

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