GENERAL INFO

Title: 000069113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 3
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: -511.446322885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5893 -4.8427 -0.0239 6.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6427 -61.2993 -58.5763 -10.0958 -0.0115 0.1588

JOB |

Energies

Energy Value Units
SCF Done: -511.446302419 Eh
Zero-point correction 0.105079 Eh
Thermal correction to Energy 0.113454 Eh
Thermal correction to Enthalpy 0.114398 Eh
Thermal correction to Gibbs Free Energy 0.070615 Eh
Sum of electronic and zero-point Energies -511.341223 Eh
Sum of electronic and thermal Energies -511.332849 Eh
Sum of electronic and thermal Enthalpies -511.331905 Eh
Sum of electronic and thermal Free Energies -511.375688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8174 -4.6158 0.0044 6.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3973 -62.1938 -58.5691 9.2795 0.0008 -0.0197

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