GENERAL INFO

Title: 000092549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59908
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: -575.081908048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7735 1.8543 0.1954 2.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4957 -73.8896 -69.4110 -1.5914 2.5884 4.6451

JOB |

Energies

Energy Value Units
SCF Done: -575.081878877 Eh
Zero-point correction 0.192927 Eh
Thermal correction to Energy 0.204689 Eh
Thermal correction to Enthalpy 0.205634 Eh
Thermal correction to Gibbs Free Energy 0.152955 Eh
Sum of electronic and zero-point Energies -574.888952 Eh
Sum of electronic and thermal Energies -574.877189 Eh
Sum of electronic and thermal Enthalpies -574.876245 Eh
Sum of electronic and thermal Free Energies -574.928924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.8494 -0.0358 2.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0342 -73.0636 -70.3325 0.9229 -2.6170 5.0481

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