GENERAL INFO

Title: /solvent H2O_n=6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198108
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H12O6
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -458.461079467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 1.1831 1.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8077 -36.8502 -31.8596 6.4307 0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -458.461079467 Eh
Zero-point correction 0.149456 Eh
Thermal correction to Energy 0.165723 Eh
Thermal correction to Enthalpy 0.166667 Eh
Thermal correction to Gibbs Free Energy 0.104036 Eh
Sum of electronic and zero-point Energies -458.311623 Eh
Sum of electronic and thermal Energies -458.295357 Eh
Sum of electronic and thermal Enthalpies -458.294413 Eh
Sum of electronic and thermal Free Energies -458.357044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 1.1831 1.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8077 -36.8502 -31.8596 6.4307 0.0012 0.0002

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