GENERAL INFO

Title: 000078089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109367
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: -535.826904566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2998 -1.5820 0.9820 3.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3509 -65.5216 -64.5348 10.9018 0.2220 -1.1824

JOB |

Energies

Energy Value Units
SCF Done: -535.826906922 Eh
Zero-point correction 0.165498 Eh
Thermal correction to Energy 0.176507 Eh
Thermal correction to Enthalpy 0.177451 Eh
Thermal correction to Gibbs Free Energy 0.128547 Eh
Sum of electronic and zero-point Energies -535.661409 Eh
Sum of electronic and thermal Energies -535.650400 Eh
Sum of electronic and thermal Enthalpies -535.649456 Eh
Sum of electronic and thermal Free Energies -535.698360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2539 -1.8340 0.6346 3.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1995 -64.4883 -64.5729 10.8476 1.3883 -0.7423

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