GENERAL INFO

Title: 000284691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.188750629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5228 -0.4375 -3.5763 3.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0255 -91.6027 -72.8818 -2.2735 -1.6269 -4.1117

JOB |

Energies

Energy Value Units
SCF Done: -650.188718695 Eh
Zero-point correction 0.196101 Eh
Thermal correction to Energy 0.209462 Eh
Thermal correction to Enthalpy 0.210406 Eh
Thermal correction to Gibbs Free Energy 0.155945 Eh
Sum of electronic and zero-point Energies -649.992617 Eh
Sum of electronic and thermal Energies -649.979257 Eh
Sum of electronic and thermal Enthalpies -649.978313 Eh
Sum of electronic and thermal Free Energies -650.032773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3106 -0.7679 3.5454 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8864 -92.2414 -71.8940 2.5438 -1.1964 2.5898

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