GENERAL INFO

Title: 000012093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.920797183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2466 -0.0154 -0.1572 3.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6553 -69.1936 -72.5203 12.6623 -0.4903 -0.5350

JOB |

Energies

Energy Value Units
SCF Done: -573.920781541 Eh
Zero-point correction 0.171829 Eh
Thermal correction to Energy 0.183201 Eh
Thermal correction to Enthalpy 0.184145 Eh
Thermal correction to Gibbs Free Energy 0.134005 Eh
Sum of electronic and zero-point Energies -573.748953 Eh
Sum of electronic and thermal Energies -573.737581 Eh
Sum of electronic and thermal Enthalpies -573.736636 Eh
Sum of electronic and thermal Free Energies -573.786777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2497 0.0626 0.0030 3.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6892 -69.5589 -72.5390 12.5567 -0.0027 0.0017

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