GENERAL INFO

Title: 000064809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38854
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: -572.720193590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8997 -1.5162 -0.8240 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1569 -63.8776 -70.2339 -16.9731 -0.9269 -1.0734

JOB |

Energies

Energy Value Units
SCF Done: -572.720185748 Eh
Zero-point correction 0.150517 Eh
Thermal correction to Energy 0.160254 Eh
Thermal correction to Enthalpy 0.161199 Eh
Thermal correction to Gibbs Free Energy 0.115513 Eh
Sum of electronic and zero-point Energies -572.569669 Eh
Sum of electronic and thermal Energies -572.559931 Eh
Sum of electronic and thermal Enthalpies -572.558987 Eh
Sum of electronic and thermal Free Energies -572.604673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8862 1.5512 0.8222 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8574 -64.2399 -70.2374 17.1625 0.8870 -1.1438

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