GENERAL INFO

Title: 000147222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -855.266945421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4175 -1.8691 -0.0072 7.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2823 -92.4579 -105.3847 -24.3518 -0.0361 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -855.266933160 Eh
Zero-point correction 0.193373 Eh
Thermal correction to Energy 0.207721 Eh
Thermal correction to Enthalpy 0.208665 Eh
Thermal correction to Gibbs Free Energy 0.151625 Eh
Sum of electronic and zero-point Energies -855.073560 Eh
Sum of electronic and thermal Energies -855.059212 Eh
Sum of electronic and thermal Enthalpies -855.058268 Eh
Sum of electronic and thermal Free Energies -855.115309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3655 2.0648 0.0072 7.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0334 -93.4755 -105.3847 24.4171 0.0359 -0.0102

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