GENERAL INFO

Title: 000248127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.685283908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2651 1.9776 0.1781 5.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2574 -70.2709 -69.9210 15.0492 0.8361 -0.8087

JOB |

Energies

Energy Value Units
SCF Done: -572.685296877 Eh
Zero-point correction 0.150743 Eh
Thermal correction to Energy 0.160399 Eh
Thermal correction to Enthalpy 0.161344 Eh
Thermal correction to Gibbs Free Energy 0.115574 Eh
Sum of electronic and zero-point Energies -572.534554 Eh
Sum of electronic and thermal Energies -572.524898 Eh
Sum of electronic and thermal Enthalpies -572.523953 Eh
Sum of electronic and thermal Free Energies -572.569723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2281 2.0715 -0.2033 5.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3867 -70.6925 -69.9312 -14.9706 0.8538 0.8588

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