GENERAL INFO

Title: 000033701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21676
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: -498.977248588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3098 -1.6706 2.3341 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4329 -61.4566 -64.6057 -5.7635 4.3449 5.7127

JOB |

Energies

Energy Value Units
SCF Done: -498.977259758 Eh
Zero-point correction 0.181604 Eh
Thermal correction to Energy 0.192615 Eh
Thermal correction to Enthalpy 0.193559 Eh
Thermal correction to Gibbs Free Energy 0.144066 Eh
Sum of electronic and zero-point Energies -498.795655 Eh
Sum of electronic and thermal Energies -498.784645 Eh
Sum of electronic and thermal Enthalpies -498.783701 Eh
Sum of electronic and thermal Free Energies -498.833194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1980 -1.6541 -2.3578 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8222 -61.5127 -64.4850 5.9795 4.8539 -5.5394

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