GENERAL INFO

Title: 000031263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.752491033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.4731 -0.0165 4.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5608 -60.6659 -51.4768 -0.0002 -0.0127 0.0308

JOB |

Energies

Energy Value Units
SCF Done: -459.752491040 Eh
Zero-point correction 0.151127 Eh
Thermal correction to Energy 0.161362 Eh
Thermal correction to Enthalpy 0.162306 Eh
Thermal correction to Gibbs Free Energy 0.114186 Eh
Sum of electronic and zero-point Energies -459.601364 Eh
Sum of electronic and thermal Energies -459.591129 Eh
Sum of electronic and thermal Enthalpies -459.590185 Eh
Sum of electronic and thermal Free Energies -459.638305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.4732 -0.0054 4.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5608 -60.4740 -51.4767 0.0000 0.0127 0.0081

Report data Creative Commons License
This HTML file Creative Commons License