GENERAL INFO

Title: 000075588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.959920775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7636 -3.4384 0.0254 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9521 -63.6908 -60.8779 3.5072 -0.0850 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -498.959920686 Eh
Zero-point correction 0.180583 Eh
Thermal correction to Energy 0.192666 Eh
Thermal correction to Enthalpy 0.193610 Eh
Thermal correction to Gibbs Free Energy 0.140829 Eh
Sum of electronic and zero-point Energies -498.779338 Eh
Sum of electronic and thermal Energies -498.767255 Eh
Sum of electronic and thermal Enthalpies -498.766311 Eh
Sum of electronic and thermal Free Energies -498.819092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 -3.4373 0.0096 3.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1877 -63.7894 -60.8778 2.9201 -0.0620 0.0043

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