GENERAL INFO

Title: 000075384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.974083836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1922 -0.8081 2.7038 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2249 -65.0489 -80.8307 -4.0223 5.8037 2.3657

JOB |

Energies

Energy Value Units
SCF Done: -611.974100894 Eh
Zero-point correction 0.176486 Eh
Thermal correction to Energy 0.188812 Eh
Thermal correction to Enthalpy 0.189756 Eh
Thermal correction to Gibbs Free Energy 0.137071 Eh
Sum of electronic and zero-point Energies -611.797615 Eh
Sum of electronic and thermal Energies -611.785289 Eh
Sum of electronic and thermal Enthalpies -611.784345 Eh
Sum of electronic and thermal Free Energies -611.837030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1575 0.9558 2.6964 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6289 -65.3827 -80.8639 -4.1349 -5.2049 -4.1033

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