GENERAL INFO

Title: 000226297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.161910812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4532 -0.6601 2.0033 5.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7566 -83.3686 -73.9566 -1.4808 -3.1271 6.1229

JOB |

Energies

Energy Value Units
SCF Done: -613.161983240 Eh
Zero-point correction 0.199438 Eh
Thermal correction to Energy 0.210979 Eh
Thermal correction to Enthalpy 0.211923 Eh
Thermal correction to Gibbs Free Energy 0.162188 Eh
Sum of electronic and zero-point Energies -612.962545 Eh
Sum of electronic and thermal Energies -612.951004 Eh
Sum of electronic and thermal Enthalpies -612.950060 Eh
Sum of electronic and thermal Free Energies -612.999795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4134 -0.2407 2.1963 5.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5143 -83.0510 -74.9778 -2.0577 -4.2277 6.2948

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