GENERAL INFO

Title: 000285934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O4
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: -571.712733915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 0.2849 -0.5355 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6550 -66.6893 -63.5424 -2.5919 -0.9770 -6.2262

JOB |

Energies

Energy Value Units
SCF Done: -571.712718182 Eh
Zero-point correction 0.139289 Eh
Thermal correction to Energy 0.150481 Eh
Thermal correction to Enthalpy 0.151425 Eh
Thermal correction to Gibbs Free Energy 0.101505 Eh
Sum of electronic and zero-point Energies -571.573429 Eh
Sum of electronic and thermal Energies -571.562237 Eh
Sum of electronic and thermal Enthalpies -571.561293 Eh
Sum of electronic and thermal Free Energies -571.611213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2715 0.2657 -0.5209 0.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2825 -66.9753 -63.6461 -1.5349 -0.6674 -6.2698

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