GENERAL INFO

Title: /6H2O/6Agua-solo/water CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498804
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: -458.875646724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 0.0359 0.3286 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850

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Energies

Energy Value Units
SCF Done: -458.875646724 Eh
Zero-point correction 0.145801 Eh
Thermal correction to Energy 0.161241 Eh
Thermal correction to Enthalpy 0.162186 Eh
Thermal correction to Gibbs Free Energy 0.103556 Eh
Sum of electronic and zero-point Energies -458.729845 Eh
Sum of electronic and thermal Energies -458.714405 Eh
Sum of electronic and thermal Enthalpies -458.713461 Eh
Sum of electronic and thermal Free Energies -458.772091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 0.0359 0.3286 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850

JOB |

Energies

Energy Value Units
SCF Done: -458.875646724 Eh

Energy Value Units
HF -458.8756467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 0.0359 0.3286 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850

JOB |

Energies

Energy Value Units
SCF Done: -458.875646724 Eh

Energy Value Units
HF -458.8756467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 0.0359 0.3286 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7183 -46.6220 -36.6333 -9.5901 -0.0082 0.1850

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.892181394 Eh

Energy Value Units
HF -458.8921814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 0.0340 0.3116 0.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2761 -45.7858 -36.3532 -9.1836 -0.0085 0.1766

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