GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498774
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: -458.877178002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 -1.4799 -3.6150 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4240 -26.2287 -53.1304 -1.7297 5.6171 -0.7807

JOB |

Energies

Energy Value Units
SCF Done: -458.877178002 Eh
Zero-point correction 0.144614 Eh
Thermal correction to Energy 0.159548 Eh
Thermal correction to Enthalpy 0.160492 Eh
Thermal correction to Gibbs Free Energy 0.104012 Eh
Sum of electronic and zero-point Energies -458.732564 Eh
Sum of electronic and thermal Energies -458.717630 Eh
Sum of electronic and thermal Enthalpies -458.716686 Eh
Sum of electronic and thermal Free Energies -458.773166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 -1.4799 -3.6150 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4240 -26.2288 -53.1304 -1.7297 5.6171 -0.7807

JOB |

Energies

Energy Value Units
SCF Done: -458.877178002 Eh

Energy Value Units
HF -458.877178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 -1.4799 -3.6150 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4240 -26.2287 -53.1304 -1.7297 5.6171 -0.7807

JOB |

Energies

Energy Value Units
SCF Done: -458.877178002 Eh

Energy Value Units
HF -458.877178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 -1.4799 -3.6150 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4240 -26.2287 -53.1304 -1.7297 5.6171 -0.7807

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.893216973 Eh

Energy Value Units
HF -458.893217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8598 -1.4232 -3.5075 4.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1448 -26.2226 -52.1162 -1.7788 5.4616 -0.8250

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