GENERAL INFO

Title: 000079662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.052036292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 -1.9544 0.3837 2.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9316 -62.4004 -74.0904 4.0789 -10.0273 -0.4489

JOB |

Energies

Energy Value Units
SCF Done: -575.052043217 Eh
Zero-point correction 0.191807 Eh
Thermal correction to Energy 0.203774 Eh
Thermal correction to Enthalpy 0.204718 Eh
Thermal correction to Gibbs Free Energy 0.153658 Eh
Sum of electronic and zero-point Energies -574.860236 Eh
Sum of electronic and thermal Energies -574.848269 Eh
Sum of electronic and thermal Enthalpies -574.847325 Eh
Sum of electronic and thermal Free Energies -574.898385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4181 1.9540 0.3047 2.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5419 -61.5169 -75.0466 4.9688 9.0197 -0.0291

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