GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499108
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: -458.843777745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1301 2.5902 -0.4972 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164

JOB |

Energies

Energy Value Units
SCF Done: -458.843777745 Eh
Zero-point correction 0.149998 Eh
Thermal correction to Energy 0.164694 Eh
Thermal correction to Enthalpy 0.165639 Eh
Thermal correction to Gibbs Free Energy 0.108965 Eh
Sum of electronic and zero-point Energies -458.693780 Eh
Sum of electronic and thermal Energies -458.679083 Eh
Sum of electronic and thermal Enthalpies -458.678139 Eh
Sum of electronic and thermal Free Energies -458.734812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1301 2.5902 -0.4972 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164

JOB |

Energies

Energy Value Units
SCF Done: -458.843777745 Eh

Energy Value Units
HF -458.8437777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1301 2.5902 -0.4972 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164

JOB |

Energies

Energy Value Units
SCF Done: -458.843777745 Eh

Energy Value Units
HF -458.8437777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1301 2.5902 -0.4972 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9049 -35.6558 -37.4462 6.2953 -1.5356 5.6164

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.862873768 Eh

Energy Value Units
HF -458.8628738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1350 2.4364 -0.4713 2.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6023 -35.3392 -37.1701 5.8787 -1.4346 5.3325

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