GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498772
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: -458.877502481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1611 3.2400 -0.4419 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581

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Energies

Energy Value Units
SCF Done: -458.877502481 Eh
Zero-point correction 0.145499 Eh
Thermal correction to Energy 0.160960 Eh
Thermal correction to Enthalpy 0.161904 Eh
Thermal correction to Gibbs Free Energy 0.103502 Eh
Sum of electronic and zero-point Energies -458.732004 Eh
Sum of electronic and thermal Energies -458.716543 Eh
Sum of electronic and thermal Enthalpies -458.715598 Eh
Sum of electronic and thermal Free Energies -458.774001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1611 3.2400 -0.4419 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581

JOB |

Energies

Energy Value Units
SCF Done: -458.877502481 Eh

Energy Value Units
HF -458.8775025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1611 3.2400 -0.4419 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581

JOB |

Energies

Energy Value Units
SCF Done: -458.877502481 Eh

Energy Value Units
HF -458.8775025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1611 3.2400 -0.4419 6.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6415 -37.8678 -40.1525 0.6540 -13.3546 6.3581

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.894000726 Eh

Energy Value Units
HF -458.8940007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9212 3.1344 -0.4168 5.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1798 -37.4206 -39.7308 0.5395 -12.7039 6.1325

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