GENERAL INFO

Title: 000159122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.117000260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9144 1.4823 0.0362 1.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4720 -75.1198 -78.3390 0.5328 0.6318 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -613.116999832 Eh
Zero-point correction 0.199579 Eh
Thermal correction to Energy 0.211257 Eh
Thermal correction to Enthalpy 0.212201 Eh
Thermal correction to Gibbs Free Energy 0.160672 Eh
Sum of electronic and zero-point Energies -612.917421 Eh
Sum of electronic and thermal Energies -612.905743 Eh
Sum of electronic and thermal Enthalpies -612.904799 Eh
Sum of electronic and thermal Free Energies -612.956328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9216 -1.4777 0.0392 1.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6447 -75.2591 -78.3594 0.7942 -0.1713 -0.0595

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