GENERAL INFO

Title: 000039435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26291
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: -575.075869004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5424 -2.1831 0.9556 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7974 -86.5316 -68.8885 10.9240 -1.6205 -2.9084

JOB |

Energies

Energy Value Units
SCF Done: -575.075906810 Eh
Zero-point correction 0.190949 Eh
Thermal correction to Energy 0.203752 Eh
Thermal correction to Enthalpy 0.204696 Eh
Thermal correction to Gibbs Free Energy 0.150104 Eh
Sum of electronic and zero-point Energies -574.884958 Eh
Sum of electronic and thermal Energies -574.872155 Eh
Sum of electronic and thermal Enthalpies -574.871211 Eh
Sum of electronic and thermal Free Energies -574.925803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4986 2.0229 1.2777 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3465 -87.6107 -68.0967 10.2269 3.3387 0.2784

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