GENERAL INFO

Title: 000019489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15492
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: -535.827078762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2279 1.9013 -0.3330 1.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8908 -72.0274 -60.3578 0.1527 4.7147 -3.9797

JOB |

Energies

Energy Value Units
SCF Done: -535.827127996 Eh
Zero-point correction 0.165574 Eh
Thermal correction to Energy 0.176090 Eh
Thermal correction to Enthalpy 0.177035 Eh
Thermal correction to Gibbs Free Energy 0.128117 Eh
Sum of electronic and zero-point Energies -535.661554 Eh
Sum of electronic and thermal Energies -535.651038 Eh
Sum of electronic and thermal Enthalpies -535.650093 Eh
Sum of electronic and thermal Free Energies -535.699011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1283 1.8450 0.5971 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1892 -66.3426 -66.7209 -1.7815 4.2785 -6.6843

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