GENERAL INFO

Title: 000022741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.159784186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5532 -2.7073 0.1751 2.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3957 -77.4963 -79.0450 6.3354 -0.5337 -0.2905

JOB |

Energies

Energy Value Units
SCF Done: -613.159792861 Eh
Zero-point correction 0.199784 Eh
Thermal correction to Energy 0.212512 Eh
Thermal correction to Enthalpy 0.213456 Eh
Thermal correction to Gibbs Free Energy 0.157679 Eh
Sum of electronic and zero-point Energies -612.960009 Eh
Sum of electronic and thermal Energies -612.947281 Eh
Sum of electronic and thermal Enthalpies -612.946337 Eh
Sum of electronic and thermal Free Energies -613.002113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5701 -2.7095 -0.0070 2.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5289 -77.6296 -79.0771 5.7754 0.0576 -0.1560

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