GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499086
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: -458.844173372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -1.0856 -0.6366 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1397 -29.0903 -49.1146 2.3709 -6.3821 -4.7509

JOB |

Energies

Energy Value Units
SCF Done: -458.844173372 Eh
Zero-point correction 0.150711 Eh
Thermal correction to Energy 0.165045 Eh
Thermal correction to Enthalpy 0.165989 Eh
Thermal correction to Gibbs Free Energy 0.111532 Eh
Sum of electronic and zero-point Energies -458.693463 Eh
Sum of electronic and thermal Energies -458.679129 Eh
Sum of electronic and thermal Enthalpies -458.678184 Eh
Sum of electronic and thermal Free Energies -458.732642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -1.0856 -0.6366 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1397 -29.0903 -49.1146 2.3709 -6.3821 -4.7509

JOB |

Energies

Energy Value Units
SCF Done: -458.844173372 Eh

Energy Value Units
HF -458.8441734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -1.0856 -0.6366 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1396 -29.0903 -49.1146 2.3709 -6.3821 -4.7509

JOB |

Energies

Energy Value Units
SCF Done: -458.844173372 Eh

Energy Value Units
HF -458.8441734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6811 -1.0856 -0.6366 2.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1396 -29.0903 -49.1146 2.3709 -6.3821 -4.7509

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.863306772 Eh

Energy Value Units
HF -458.8633068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 -0.9950 -0.6015 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0842 -29.2046 -48.2896 2.2767 -5.9317 -4.5281

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