GENERAL INFO

Title: 000086186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53741
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: -498.965921651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1794 -1.3011 -0.5209 1.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3673 -62.7724 -59.6548 -1.4912 5.3921 2.1701

JOB |

Energies

Energy Value Units
SCF Done: -498.965917625 Eh
Zero-point correction 0.180217 Eh
Thermal correction to Energy 0.192164 Eh
Thermal correction to Enthalpy 0.193108 Eh
Thermal correction to Gibbs Free Energy 0.141644 Eh
Sum of electronic and zero-point Energies -498.785701 Eh
Sum of electronic and thermal Energies -498.773753 Eh
Sum of electronic and thermal Enthalpies -498.772809 Eh
Sum of electronic and thermal Free Energies -498.824273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3360 1.1941 -0.3798 1.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1815 -61.9705 -60.2643 -1.3212 -5.7138 -1.7212

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