GENERAL INFO

Title: 000257576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161736
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: -613.158842239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9215 -0.2214 0.1270 0.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9696 -74.1801 -76.6888 -9.1883 6.9949 1.3574

JOB |

Energies

Energy Value Units
SCF Done: -613.158826815 Eh
Zero-point correction 0.199124 Eh
Thermal correction to Energy 0.212095 Eh
Thermal correction to Enthalpy 0.213039 Eh
Thermal correction to Gibbs Free Energy 0.158617 Eh
Sum of electronic and zero-point Energies -612.959702 Eh
Sum of electronic and thermal Energies -612.946732 Eh
Sum of electronic and thermal Enthalpies -612.945788 Eh
Sum of electronic and thermal Free Energies -613.000210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9205 -0.2496 0.0620 0.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9426 -75.6248 -75.1845 -11.1319 3.1353 1.5310

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