GENERAL INFO

Title: 000092349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60065
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: -613.080572561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0065 -0.9862 2.4378 3.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6782 -65.6389 -76.8552 6.3073 -4.4958 -0.1198

JOB |

Energies

Energy Value Units
SCF Done: -613.080574144 Eh
Zero-point correction 0.197816 Eh
Thermal correction to Energy 0.209998 Eh
Thermal correction to Enthalpy 0.210942 Eh
Thermal correction to Gibbs Free Energy 0.158943 Eh
Sum of electronic and zero-point Energies -612.882758 Eh
Sum of electronic and thermal Energies -612.870576 Eh
Sum of electronic and thermal Enthalpies -612.869632 Eh
Sum of electronic and thermal Free Energies -612.921631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0219 1.3115 -2.2596 3.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8434 -64.5368 -77.5339 -5.0750 4.6848 0.0943

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