GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499011
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: -458.843777734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 2.5896 -0.4982 2.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142

JOB |

Energies

Energy Value Units
SCF Done: -458.843777734 Eh
Zero-point correction 0.150001 Eh
Thermal correction to Energy 0.164694 Eh
Thermal correction to Enthalpy 0.165638 Eh
Thermal correction to Gibbs Free Energy 0.108978 Eh
Sum of electronic and zero-point Energies -458.693777 Eh
Sum of electronic and thermal Energies -458.679084 Eh
Sum of electronic and thermal Enthalpies -458.678139 Eh
Sum of electronic and thermal Free Energies -458.734800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 2.5896 -0.4982 2.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142

JOB |

Energies

Energy Value Units
SCF Done: -458.843777734 Eh

Energy Value Units
HF -458.8437777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 2.5896 -0.4982 2.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142

JOB |

Energies

Energy Value Units
SCF Done: -458.843777734 Eh

Energy Value Units
HF -458.8437777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 2.5896 -0.4982 2.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9047 -35.6473 -37.4487 -6.2940 1.5414 5.6142

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.862872737 Eh

Energy Value Units
HF -458.8628727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1364 2.4360 -0.4722 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6021 -35.3312 -37.1725 -5.8774 1.4399 5.3304

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