GENERAL INFO

Title: 000278456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176950
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: -650.219474939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -0.5926 0.1868 0.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3954 -71.9761 -80.8141 8.5490 2.1329 -6.7989

JOB |

Energies

Energy Value Units
SCF Done: -650.219482341 Eh
Zero-point correction 0.193631 Eh
Thermal correction to Energy 0.208984 Eh
Thermal correction to Enthalpy 0.209928 Eh
Thermal correction to Gibbs Free Energy 0.149715 Eh
Sum of electronic and zero-point Energies -650.025852 Eh
Sum of electronic and thermal Energies -650.010498 Eh
Sum of electronic and thermal Enthalpies -650.009554 Eh
Sum of electronic and thermal Free Energies -650.069767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6371 0.7119 -0.2328 0.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3847 -74.4979 -80.5680 -5.5698 -2.9546 -6.5919

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