GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499031
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: -458.842162369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 3.7196 -1.6878 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032

JOB |

Energies

Energy Value Units
SCF Done: -458.842162369 Eh
Zero-point correction 0.149948 Eh
Thermal correction to Energy 0.164718 Eh
Thermal correction to Enthalpy 0.165663 Eh
Thermal correction to Gibbs Free Energy 0.109527 Eh
Sum of electronic and zero-point Energies -458.692214 Eh
Sum of electronic and thermal Energies -458.677444 Eh
Sum of electronic and thermal Enthalpies -458.676500 Eh
Sum of electronic and thermal Free Energies -458.732636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 3.7196 -1.6878 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032

JOB |

Energies

Energy Value Units
SCF Done: -458.842162369 Eh

Energy Value Units
HF -458.8421624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 3.7196 -1.6878 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032

JOB |

Energies

Energy Value Units
SCF Done: -458.842162369 Eh

Energy Value Units
HF -458.8421624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 3.7196 -1.6878 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8877 -37.2249 -48.6523 0.3904 1.3516 -4.8032

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861331807 Eh

Energy Value Units
HF -458.8613318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 3.4726 -1.5921 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2697 -36.9327 -47.8087 0.3459 1.3298 -4.5437

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