GENERAL INFO

Title: 000297009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3
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: -535.795113896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 -1.7655 -3.5487 3.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1912 -63.3955 -69.0354 -3.1082 1.6267 -0.7590

JOB |

Energies

Energy Value Units
SCF Done: -535.795095603 Eh
Zero-point correction 0.163979 Eh
Thermal correction to Energy 0.175180 Eh
Thermal correction to Enthalpy 0.176124 Eh
Thermal correction to Gibbs Free Energy 0.125198 Eh
Sum of electronic and zero-point Energies -535.631116 Eh
Sum of electronic and thermal Energies -535.619916 Eh
Sum of electronic and thermal Enthalpies -535.618972 Eh
Sum of electronic and thermal Free Energies -535.669898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -3.9635 -0.0037 3.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3517 -68.0435 -63.7495 -0.0138 3.8407 -0.0123

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