GENERAL INFO

Title: 000289781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183112
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: -649.034012758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6055 -0.0283 0.4566 4.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3468 -72.2565 -79.0290 -12.2619 -0.9641 1.8368

JOB |

Energies

Energy Value Units
SCF Done: -649.034008476 Eh
Zero-point correction 0.174864 Eh
Thermal correction to Energy 0.187502 Eh
Thermal correction to Enthalpy 0.188447 Eh
Thermal correction to Gibbs Free Energy 0.135617 Eh
Sum of electronic and zero-point Energies -648.859144 Eh
Sum of electronic and thermal Energies -648.846506 Eh
Sum of electronic and thermal Enthalpies -648.845562 Eh
Sum of electronic and thermal Free Energies -648.898391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6049 -0.2235 -0.4102 4.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1594 -72.9588 -79.3033 12.1610 -0.8291 1.1039

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