GENERAL INFO

Title: 000260861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O6
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: -838.480612234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0016 -0.0032 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2039 -86.5628 -86.0328 0.3016 0.2214 -10.8930

JOB |

Energies

Energy Value Units
SCF Done: -838.480572250 Eh
Zero-point correction 0.206950 Eh
Thermal correction to Energy 0.225207 Eh
Thermal correction to Enthalpy 0.226151 Eh
Thermal correction to Gibbs Free Energy 0.157401 Eh
Sum of electronic and zero-point Energies -838.273622 Eh
Sum of electronic and thermal Energies -838.255365 Eh
Sum of electronic and thermal Enthalpies -838.254421 Eh
Sum of electronic and thermal Free Energies -838.323172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0006 0.0035 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1951 -80.2488 -92.3552 -0.3570 -0.1671 -9.0596

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