GENERAL INFO

Title: 000229238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.138625704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8257 -0.3839 -1.3195 2.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9983 -86.4184 -71.3651 8.5926 -3.8194 3.2061

JOB |

Energies

Energy Value Units
SCF Done: -613.138607291 Eh
Zero-point correction 0.197516 Eh
Thermal correction to Energy 0.210531 Eh
Thermal correction to Enthalpy 0.211476 Eh
Thermal correction to Gibbs Free Energy 0.156580 Eh
Sum of electronic and zero-point Energies -612.941092 Eh
Sum of electronic and thermal Energies -612.928076 Eh
Sum of electronic and thermal Enthalpies -612.927132 Eh
Sum of electronic and thermal Free Energies -612.982027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7689 -0.5164 1.3514 2.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2812 -85.5635 -72.5761 -8.2573 -4.7243 -4.6267

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