GENERAL INFO

Title: 000299175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188274
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: -611.986689882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 4.3177 -1.4921 4.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3070 -83.3549 -77.7836 2.0743 -1.2199 -1.6384

JOB |

Energies

Energy Value Units
SCF Done: -611.986737309 Eh
Zero-point correction 0.176275 Eh
Thermal correction to Energy 0.187416 Eh
Thermal correction to Enthalpy 0.188360 Eh
Thermal correction to Gibbs Free Energy 0.139776 Eh
Sum of electronic and zero-point Energies -611.810462 Eh
Sum of electronic and thermal Energies -611.799321 Eh
Sum of electronic and thermal Enthalpies -611.798377 Eh
Sum of electronic and thermal Free Energies -611.846961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0524 -4.3894 1.3071 4.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1286 -83.2611 -77.9827 0.3605 1.1635 -1.7080

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