GENERAL INFO

Title: 000236307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.892335166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 -2.0298 -1.2106 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7184 -76.3183 -76.5720 4.2260 4.6117 -3.1214

JOB |

Energies

Energy Value Units
SCF Done: -611.892343530 Eh
Zero-point correction 0.176694 Eh
Thermal correction to Energy 0.187418 Eh
Thermal correction to Enthalpy 0.188362 Eh
Thermal correction to Gibbs Free Energy 0.139564 Eh
Sum of electronic and zero-point Energies -611.715650 Eh
Sum of electronic and thermal Energies -611.704926 Eh
Sum of electronic and thermal Enthalpies -611.703982 Eh
Sum of electronic and thermal Free Energies -611.752780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 -1.5300 1.7745 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1432 -74.6450 -77.8375 -2.7908 6.0383 2.2868

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