GENERAL INFO

Title: 000267649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.170196979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4380 -0.9808 -0.1267 1.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6356 -67.3263 -78.0486 3.7682 0.7635 2.2511

JOB |

Energies

Energy Value Units
SCF Done: -613.170211456 Eh
Zero-point correction 0.197407 Eh
Thermal correction to Energy 0.211316 Eh
Thermal correction to Enthalpy 0.212261 Eh
Thermal correction to Gibbs Free Energy 0.155863 Eh
Sum of electronic and zero-point Energies -612.972804 Eh
Sum of electronic and thermal Energies -612.958895 Eh
Sum of electronic and thermal Enthalpies -612.957951 Eh
Sum of electronic and thermal Free Energies -613.014349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 0.9082 0.0568 1.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3662 -68.0695 -78.4775 4.6996 0.1385 -0.1467

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