GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499015
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

JOB |

Energies

Energy Value Units
SCF Done: -458.843482410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -0.8187 -0.1752 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133

JOB |

Energies

Energy Value Units
SCF Done: -458.843482410 Eh
Zero-point correction 0.150340 Eh
Thermal correction to Energy 0.164861 Eh
Thermal correction to Enthalpy 0.165806 Eh
Thermal correction to Gibbs Free Energy 0.110644 Eh
Sum of electronic and zero-point Energies -458.693142 Eh
Sum of electronic and thermal Energies -458.678621 Eh
Sum of electronic and thermal Enthalpies -458.677677 Eh
Sum of electronic and thermal Free Energies -458.732838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -0.8187 -0.1752 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133

JOB |

Energies

Energy Value Units
SCF Done: -458.843482410 Eh

Energy Value Units
HF -458.8434824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -0.8187 -0.1752 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133

JOB |

Energies

Energy Value Units
SCF Done: -458.843482410 Eh

Energy Value Units
HF -458.8434824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -0.8187 -0.1752 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862326573 Eh

Energy Value Units
HF -458.8623266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6933 -0.7702 -0.1654 3.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0208 -39.5966 -36.9695 -3.1382 3.0025 -5.6181

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