GENERAL INFO

Title: 000273842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170290
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: -838.612112746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 -0.2412 -3.3049 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5151 -100.4039 -104.2358 -13.7650 1.2263 -0.4199

JOB |

Energies

Energy Value Units
SCF Done: -838.612138805 Eh
Zero-point correction 0.212258 Eh
Thermal correction to Energy 0.227718 Eh
Thermal correction to Enthalpy 0.228662 Eh
Thermal correction to Gibbs Free Energy 0.168044 Eh
Sum of electronic and zero-point Energies -838.399881 Eh
Sum of electronic and thermal Energies -838.384421 Eh
Sum of electronic and thermal Enthalpies -838.383476 Eh
Sum of electronic and thermal Free Energies -838.444095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0146 -3.3137 3.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5346 -100.3425 -104.4692 -13.8360 -0.0076 -0.0209

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