GENERAL INFO

Title: 000285428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.032964419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9798 0.6756 -1.3476 2.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2429 -82.2506 -70.2348 -0.7563 -2.4788 -8.1430

JOB |

Energies

Energy Value Units
SCF Done: -649.032969739 Eh
Zero-point correction 0.175087 Eh
Thermal correction to Energy 0.187745 Eh
Thermal correction to Enthalpy 0.188689 Eh
Thermal correction to Gibbs Free Energy 0.134366 Eh
Sum of electronic and zero-point Energies -648.857883 Eh
Sum of electronic and thermal Energies -648.845225 Eh
Sum of electronic and thermal Enthalpies -648.844281 Eh
Sum of electronic and thermal Free Energies -648.898604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 1.4795 -0.8448 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3034 -71.8127 -81.0626 -2.4492 -0.4388 -8.8246

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