GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498851
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -458.402444836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 -3.8296 -0.8903 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651

JOB |

Energies

Energy Value Units
SCF Done: -458.402444836 Eh
Zero-point correction 0.131530 Eh
Thermal correction to Energy 0.145729 Eh
Thermal correction to Enthalpy 0.146673 Eh
Thermal correction to Gibbs Free Energy 0.090658 Eh
Sum of electronic and zero-point Energies -458.270915 Eh
Sum of electronic and thermal Energies -458.256716 Eh
Sum of electronic and thermal Enthalpies -458.255772 Eh
Sum of electronic and thermal Free Energies -458.311787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 -3.8296 -0.8903 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651

JOB |

Energies

Energy Value Units
SCF Done: -458.402444836 Eh

Energy Value Units
HF -458.4024448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 -3.8296 -0.8903 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651

JOB |

Energies

Energy Value Units
SCF Done: -458.402444836 Eh

Energy Value Units
HF -458.4024448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8267 -3.8296 -0.8903 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2669 -59.9570 -50.0987 3.7462 12.2240 -1.8651

JOB |

Energies

Energy Value Units
SCF Done: -458.418313076 Eh

Energy Value Units
HF -458.4183131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6587 -3.5149 -0.8526 4.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3674 -59.1372 -49.5377 3.5342 11.6114 -1.7354

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