GENERAL INFO

Title: 000228726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3
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: -459.742253909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9696 -0.2179 0.9425 1.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8865 -64.8527 -51.2272 2.4878 1.6822 1.6352

JOB |

Energies

Energy Value Units
SCF Done: -459.742291448 Eh
Zero-point correction 0.155948 Eh
Thermal correction to Energy 0.165008 Eh
Thermal correction to Enthalpy 0.165952 Eh
Thermal correction to Gibbs Free Energy 0.120148 Eh
Sum of electronic and zero-point Energies -459.586343 Eh
Sum of electronic and thermal Energies -459.577284 Eh
Sum of electronic and thermal Enthalpies -459.576339 Eh
Sum of electronic and thermal Free Energies -459.622144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8149 0.7344 0.8198 1.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7045 -62.3281 -51.1192 6.9897 -2.9434 1.4017

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