GENERAL INFO

Title: 000088406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56504
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: -498.983214299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1163 -4.5197 -0.3254 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5637 -69.6852 -59.5629 -2.2164 -2.4188 0.9548

JOB |

Energies

Energy Value Units
SCF Done: -498.983212728 Eh
Zero-point correction 0.179350 Eh
Thermal correction to Energy 0.191709 Eh
Thermal correction to Enthalpy 0.192653 Eh
Thermal correction to Gibbs Free Energy 0.139585 Eh
Sum of electronic and zero-point Energies -498.803863 Eh
Sum of electronic and thermal Energies -498.791504 Eh
Sum of electronic and thermal Enthalpies -498.790560 Eh
Sum of electronic and thermal Free Energies -498.843628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2361 -4.4704 0.1636 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7744 -69.5812 -59.5399 2.7061 -2.5101 -1.2191

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