GENERAL INFO

Title: 000121700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92337
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: -498.987897959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9619 2.5062 1.3143 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2434 -59.8075 -65.2806 3.0043 -5.7755 -0.1759

JOB |

Energies

Energy Value Units
SCF Done: -498.987904294 Eh
Zero-point correction 0.179573 Eh
Thermal correction to Energy 0.191974 Eh
Thermal correction to Enthalpy 0.192918 Eh
Thermal correction to Gibbs Free Energy 0.138819 Eh
Sum of electronic and zero-point Energies -498.808331 Eh
Sum of electronic and thermal Energies -498.795930 Eh
Sum of electronic and thermal Enthalpies -498.794986 Eh
Sum of electronic and thermal Free Energies -498.849085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 0.9402 -2.6580 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7413 -62.1981 -63.0513 -6.4632 -2.4948 -1.8773

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