GENERAL INFO

Title: 000126771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -571.471184120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1194 -2.5480 -1.8748 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8930 -65.7316 -71.5787 7.2351 2.9829 6.1370

JOB |

Energies

Energy Value Units
SCF Done: -571.471186264 Eh
Zero-point correction 0.127773 Eh
Thermal correction to Energy 0.136554 Eh
Thermal correction to Enthalpy 0.137498 Eh
Thermal correction to Gibbs Free Energy 0.093700 Eh
Sum of electronic and zero-point Energies -571.343413 Eh
Sum of electronic and thermal Energies -571.334632 Eh
Sum of electronic and thermal Enthalpies -571.333688 Eh
Sum of electronic and thermal Free Energies -571.377486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1007 2.4882 -1.9924 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6625 -65.5550 -71.7842 7.2640 -2.8452 -5.9509

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