GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499027
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: -458.842894145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 -0.8027 -0.1247 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0684 -40.6348 -37.1629 3.1655 -2.7978 -6.4803

JOB |

Energies

Energy Value Units
SCF Done: -458.842894145 Eh
Zero-point correction 0.150250 Eh
Thermal correction to Energy 0.164869 Eh
Thermal correction to Enthalpy 0.165813 Eh
Thermal correction to Gibbs Free Energy 0.110333 Eh
Sum of electronic and zero-point Energies -458.692644 Eh
Sum of electronic and thermal Energies -458.678025 Eh
Sum of electronic and thermal Enthalpies -458.677081 Eh
Sum of electronic and thermal Free Energies -458.732561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 -0.8027 -0.1247 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0685 -40.6348 -37.1629 3.1655 -2.7978 -6.4803

JOB |

Energies

Energy Value Units
SCF Done: -458.842894145 Eh

Energy Value Units
HF -458.8428941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 -0.8027 -0.1247 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0684 -40.6348 -37.1629 3.1655 -2.7978 -6.4803

JOB |

Energies

Energy Value Units
SCF Done: -458.842894145 Eh

Energy Value Units
HF -458.8428941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 -0.8027 -0.1247 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0684 -40.6348 -37.1629 3.1655 -2.7978 -6.4803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861845792 Eh

Energy Value Units
HF -458.8618458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6859 -0.7568 -0.1262 3.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1529 -40.1482 -36.8404 3.0637 -2.5067 -6.1323

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