GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499045
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: -458.842873056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 1.8265 1.2529 3.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3293 -42.5835 -39.6958 -1.3705 1.5228 3.7118

JOB |

Energies

Energy Value Units
SCF Done: -458.842873056 Eh
Zero-point correction 0.150110 Eh
Thermal correction to Energy 0.164802 Eh
Thermal correction to Enthalpy 0.165747 Eh
Thermal correction to Gibbs Free Energy 0.110087 Eh
Sum of electronic and zero-point Energies -458.692763 Eh
Sum of electronic and thermal Energies -458.678071 Eh
Sum of electronic and thermal Enthalpies -458.677126 Eh
Sum of electronic and thermal Free Energies -458.732786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 1.8265 1.2529 3.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3293 -42.5835 -39.6958 -1.3705 1.5228 3.7118

JOB |

Energies

Energy Value Units
SCF Done: -458.842873056 Eh

Energy Value Units
HF -458.8428731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 1.8265 1.2529 3.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3292 -42.5835 -39.6958 -1.3705 1.5228 3.7118

JOB |

Energies

Energy Value Units
SCF Done: -458.842873056 Eh

Energy Value Units
HF -458.8428731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 1.8265 1.2529 3.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3292 -42.5835 -39.6958 -1.3705 1.5228 3.7118

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861815174 Eh

Energy Value Units
HF -458.8618152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7675 1.6947 1.1400 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8474 -41.9391 -39.2540 -1.3650 1.5175 3.5259

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