GENERAL INFO

Title: 000126810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -704.111128576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4113 2.8821 -0.2805 7.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6940 -78.0257 -88.9343 18.9687 -1.0995 0.4302

JOB |

Energies

Energy Value Units
SCF Done: -704.111127155 Eh
Zero-point correction 0.177730 Eh
Thermal correction to Energy 0.190647 Eh
Thermal correction to Enthalpy 0.191591 Eh
Thermal correction to Gibbs Free Energy 0.137268 Eh
Sum of electronic and zero-point Energies -703.933397 Eh
Sum of electronic and thermal Energies -703.920480 Eh
Sum of electronic and thermal Enthalpies -703.919536 Eh
Sum of electronic and thermal Free Energies -703.973859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3889 2.9523 -0.0103 7.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9915 -78.2678 -88.8805 18.9700 -0.0951 0.0013

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