GENERAL INFO

Title: 000034043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.754680556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0633 5.7585 -0.3025 5.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0455 -67.7330 -61.9413 -12.8837 6.3065 4.1973

JOB |

Energies

Energy Value Units
SCF Done: -535.754674442 Eh
Zero-point correction 0.163325 Eh
Thermal correction to Energy 0.174693 Eh
Thermal correction to Enthalpy 0.175637 Eh
Thermal correction to Gibbs Free Energy 0.124496 Eh
Sum of electronic and zero-point Energies -535.591350 Eh
Sum of electronic and thermal Energies -535.579982 Eh
Sum of electronic and thermal Enthalpies -535.579038 Eh
Sum of electronic and thermal Free Energies -535.630178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1256 -5.7415 0.3884 5.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4016 -69.2091 -60.8599 -13.1750 -4.7391 -2.6523

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