GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498800
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12O6
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: 0 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: -458.874895541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 2.1593 2.9778 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745

JOB |

Energies

Energy Value Units
SCF Done: -458.874895541 Eh
Zero-point correction 0.144758 Eh
Thermal correction to Energy 0.160848 Eh
Thermal correction to Enthalpy 0.161792 Eh
Thermal correction to Gibbs Free Energy 0.100840 Eh
Sum of electronic and zero-point Energies -458.730138 Eh
Sum of electronic and thermal Energies -458.714047 Eh
Sum of electronic and thermal Enthalpies -458.713103 Eh
Sum of electronic and thermal Free Energies -458.774055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 2.1593 2.9778 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745

JOB |

Energies

Energy Value Units
SCF Done: -458.874895541 Eh

Energy Value Units
HF -458.8748955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 2.1593 2.9778 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745

JOB |

Energies

Energy Value Units
SCF Done: -458.874895541 Eh

Energy Value Units
HF -458.8748955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0976 2.1593 2.9778 4.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -458.891076174 Eh

Energy Value Units
HF -458.8910762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0320 1.9919 2.8581 4.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1507 -37.3908 -38.9267 0.8184 -2.4216 -1.8443

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