GENERAL INFO

Title: 000070144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -572.710820973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0194 -0.1501 0.0761 4.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6335 -68.1816 -69.7086 -12.1320 7.2489 -1.2833

JOB |

Energies

Energy Value Units
SCF Done: -572.710809881 Eh
Zero-point correction 0.147602 Eh
Thermal correction to Energy 0.158850 Eh
Thermal correction to Enthalpy 0.159794 Eh
Thermal correction to Gibbs Free Energy 0.109128 Eh
Sum of electronic and zero-point Energies -572.563208 Eh
Sum of electronic and thermal Energies -572.551960 Eh
Sum of electronic and thermal Enthalpies -572.551016 Eh
Sum of electronic and thermal Free Energies -572.601682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9976 -0.4473 -0.0027 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4101 -65.4763 -70.4375 -13.5672 -0.0003 -0.0082

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