GENERAL INFO

Title: 000268087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4
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: -610.996726623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8514 0.0024 0.0068 7.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7153 -78.4564 -66.2553 -0.0087 -0.0184 3.0337

JOB |

Energies

Energy Value Units
SCF Done: -610.996715065 Eh
Zero-point correction 0.172294 Eh
Thermal correction to Energy 0.182567 Eh
Thermal correction to Enthalpy 0.183511 Eh
Thermal correction to Gibbs Free Energy 0.136295 Eh
Sum of electronic and zero-point Energies -610.824422 Eh
Sum of electronic and thermal Energies -610.814148 Eh
Sum of electronic and thermal Enthalpies -610.813204 Eh
Sum of electronic and thermal Free Energies -610.860420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8514 -0.0012 -0.0055 7.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8593 -78.3680 -66.3439 0.0076 0.0153 3.2059

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