GENERAL INFO

Title: 000037246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23279
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: -575.105675006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 1.3335 0.1756 1.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0118 -77.6528 -69.1461 -9.1419 -1.2801 -1.1117

JOB |

Energies

Energy Value Units
SCF Done: -575.105648531 Eh
Zero-point correction 0.191704 Eh
Thermal correction to Energy 0.204328 Eh
Thermal correction to Enthalpy 0.205272 Eh
Thermal correction to Gibbs Free Energy 0.153047 Eh
Sum of electronic and zero-point Energies -574.913944 Eh
Sum of electronic and thermal Energies -574.901321 Eh
Sum of electronic and thermal Enthalpies -574.900377 Eh
Sum of electronic and thermal Free Energies -574.952601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4583 -1.3038 0.1925 1.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8377 -78.8380 -69.1567 -8.9128 1.2332 1.2418

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