GENERAL INFO

Title: 000095503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60900
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: -611.902755151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4425 0.7437 1.5211 1.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7162 -72.0499 -80.3934 -7.4125 -7.0420 -2.0018

JOB |

Energies

Energy Value Units
SCF Done: -611.902755026 Eh
Zero-point correction 0.176515 Eh
Thermal correction to Energy 0.187746 Eh
Thermal correction to Enthalpy 0.188690 Eh
Thermal correction to Gibbs Free Energy 0.138319 Eh
Sum of electronic and zero-point Energies -611.726240 Eh
Sum of electronic and thermal Energies -611.715009 Eh
Sum of electronic and thermal Enthalpies -611.714065 Eh
Sum of electronic and thermal Free Energies -611.764436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4410 0.6734 1.5536 1.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6699 -72.1132 -80.3847 -6.7679 -7.4039 -1.6724

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