GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498770
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: -458.877179068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9661 -1.4631 -3.6134 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277

JOB |

Energies

Energy Value Units
SCF Done: -458.877179068 Eh
Zero-point correction 0.144604 Eh
Thermal correction to Energy 0.159547 Eh
Thermal correction to Enthalpy 0.160492 Eh
Thermal correction to Gibbs Free Energy 0.103980 Eh
Sum of electronic and zero-point Energies -458.732575 Eh
Sum of electronic and thermal Energies -458.717632 Eh
Sum of electronic and thermal Enthalpies -458.716687 Eh
Sum of electronic and thermal Free Energies -458.773199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9661 -1.4631 -3.6134 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277

JOB |

Energies

Energy Value Units
SCF Done: -458.877179068 Eh

Energy Value Units
HF -458.8771791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9661 -1.4631 -3.6134 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277

JOB |

Energies

Energy Value Units
SCF Done: -458.877179068 Eh

Energy Value Units
HF -458.8771791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9661 -1.4631 -3.6134 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3828 -26.1852 -53.1606 1.7284 -5.6029 -0.7277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.893215426 Eh

Energy Value Units
HF -458.8932154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8500 -1.4070 -3.5059 4.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1053 -26.1798 -52.1459 1.7777 -5.4473 -0.7735

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