GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499017
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: -458.842340582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -3.2902 -3.3684 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112

JOB |

Energies

Energy Value Units
SCF Done: -458.842340582 Eh
Zero-point correction 0.150012 Eh
Thermal correction to Energy 0.164751 Eh
Thermal correction to Enthalpy 0.165695 Eh
Thermal correction to Gibbs Free Energy 0.109597 Eh
Sum of electronic and zero-point Energies -458.692328 Eh
Sum of electronic and thermal Energies -458.677590 Eh
Sum of electronic and thermal Enthalpies -458.676646 Eh
Sum of electronic and thermal Free Energies -458.732743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -3.2902 -3.3684 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112

JOB |

Energies

Energy Value Units
SCF Done: -458.842340582 Eh

Energy Value Units
HF -458.8423406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -3.2902 -3.3684 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112

JOB |

Energies

Energy Value Units
SCF Done: -458.842340582 Eh

Energy Value Units
HF -458.8423406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0610 -3.2902 -3.3684 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861553289 Eh

Energy Value Units
HF -458.8615533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8920 -3.0810 -3.1510 4.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1495 -36.0760 -43.4141 -2.8887 -2.8656 1.5072

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