GENERAL INFO

Title: 000021268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14439
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: -611.898467065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6445 -0.9239 -0.2392 1.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0151 -77.4093 -76.2126 3.1160 -0.1579 0.8260

JOB |

Energies

Energy Value Units
SCF Done: -611.898461542 Eh
Zero-point correction 0.176337 Eh
Thermal correction to Energy 0.188197 Eh
Thermal correction to Enthalpy 0.189142 Eh
Thermal correction to Gibbs Free Energy 0.136818 Eh
Sum of electronic and zero-point Energies -611.722125 Eh
Sum of electronic and thermal Energies -611.710264 Eh
Sum of electronic and thermal Enthalpies -611.709320 Eh
Sum of electronic and thermal Free Energies -611.761643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6749 -0.8166 -0.3794 1.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8999 -77.7542 -75.9392 2.4608 0.3686 0.6281

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