GENERAL INFO

Title: 000274885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O3
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: -610.685788804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5831 -4.6730 0.9572 6.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8346 -73.4169 -80.2817 -10.3606 -17.7879 2.9922

JOB |

Energies

Energy Value Units
SCF Done: -610.685796077 Eh
Zero-point correction 0.150033 Eh
Thermal correction to Energy 0.162717 Eh
Thermal correction to Enthalpy 0.163661 Eh
Thermal correction to Gibbs Free Energy 0.108969 Eh
Sum of electronic and zero-point Energies -610.535763 Eh
Sum of electronic and thermal Energies -610.523079 Eh
Sum of electronic and thermal Enthalpies -610.522135 Eh
Sum of electronic and thermal Free Energies -610.576827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4872 4.0913 -2.6241 6.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0370 -72.2020 -79.3980 15.4519 13.7804 2.0860

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