GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499090
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: -458.841276032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3026 2.3235 -0.1092 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829

JOB |

Energies

Energy Value Units
SCF Done: -458.841276032 Eh
Zero-point correction 0.149271 Eh
Thermal correction to Energy 0.164454 Eh
Thermal correction to Enthalpy 0.165399 Eh
Thermal correction to Gibbs Free Energy 0.107147 Eh
Sum of electronic and zero-point Energies -458.692005 Eh
Sum of electronic and thermal Energies -458.676822 Eh
Sum of electronic and thermal Enthalpies -458.675878 Eh
Sum of electronic and thermal Free Energies -458.734129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3026 2.3235 -0.1092 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829

JOB |

Energies

Energy Value Units
SCF Done: -458.841276032 Eh

Energy Value Units
HF -458.841276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3026 2.3235 -0.1092 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829

JOB |

Energies

Energy Value Units
SCF Done: -458.841276032 Eh

Energy Value Units
HF -458.841276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3026 2.3235 -0.1092 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.859815844 Eh

Energy Value Units
HF -458.8598158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2023 2.1595 -0.1078 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8832 -35.8138 -32.7193 -5.0984 -0.0926 -3.3998

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