GENERAL INFO

Title: 000081750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52757
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: -575.061123952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3511 1.0049 0.1096 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3837 -64.3706 -74.2735 3.7617 0.4509 1.3254

JOB |

Energies

Energy Value Units
SCF Done: -575.061172392 Eh
Zero-point correction 0.192901 Eh
Thermal correction to Energy 0.205472 Eh
Thermal correction to Enthalpy 0.206416 Eh
Thermal correction to Gibbs Free Energy 0.154304 Eh
Sum of electronic and zero-point Energies -574.868271 Eh
Sum of electronic and thermal Energies -574.855700 Eh
Sum of electronic and thermal Enthalpies -574.854756 Eh
Sum of electronic and thermal Free Energies -574.906868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 1.0437 0.0001 1.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4313 -63.0999 -74.4440 4.9090 -0.0457 0.0341

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