GENERAL INFO

Title: 000197377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117104
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: -575.082376162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6624 -2.6818 -0.2631 5.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8183 -72.6069 -69.3563 -12.3755 2.5950 1.3687

JOB |

Energies

Energy Value Units
SCF Done: -575.082375139 Eh
Zero-point correction 0.195938 Eh
Thermal correction to Energy 0.206508 Eh
Thermal correction to Enthalpy 0.207452 Eh
Thermal correction to Gibbs Free Energy 0.159130 Eh
Sum of electronic and zero-point Energies -574.886437 Eh
Sum of electronic and thermal Energies -574.875867 Eh
Sum of electronic and thermal Enthalpies -574.874923 Eh
Sum of electronic and thermal Free Energies -574.923245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6917 2.6403 -0.1282 5.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9631 -72.1577 -69.5085 -12.3891 -3.1168 -1.6135

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