GENERAL INFO

Title: 000253056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3
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: -575.056496076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1285 0.0325 1.4551 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5878 -77.2249 -67.2039 0.0289 -2.3106 2.5363

JOB |

Energies

Energy Value Units
SCF Done: -575.056498065 Eh
Zero-point correction 0.193778 Eh
Thermal correction to Energy 0.205301 Eh
Thermal correction to Enthalpy 0.206245 Eh
Thermal correction to Gibbs Free Energy 0.155302 Eh
Sum of electronic and zero-point Energies -574.862720 Eh
Sum of electronic and thermal Energies -574.851197 Eh
Sum of electronic and thermal Enthalpies -574.850253 Eh
Sum of electronic and thermal Free Energies -574.901196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1617 0.7109 -1.2664 1.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7092 -72.5624 -71.5207 2.1081 -1.1305 -5.7383

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