GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499043
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: -458.842819177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 3.7279 0.8765 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7953 -36.9535 -37.9369 -3.8436 2.8033 4.9832

JOB |

Energies

Energy Value Units
SCF Done: -458.842819177 Eh
Zero-point correction 0.149733 Eh
Thermal correction to Energy 0.164534 Eh
Thermal correction to Enthalpy 0.165478 Eh
Thermal correction to Gibbs Free Energy 0.108972 Eh
Sum of electronic and zero-point Energies -458.693086 Eh
Sum of electronic and thermal Energies -458.678285 Eh
Sum of electronic and thermal Enthalpies -458.677341 Eh
Sum of electronic and thermal Free Energies -458.733847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 3.7279 0.8765 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7953 -36.9535 -37.9370 -3.8436 2.8033 4.9832

JOB |

Energies

Energy Value Units
SCF Done: -458.842819177 Eh

Energy Value Units
HF -458.8428192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 3.7279 0.8765 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7953 -36.9535 -37.9370 -3.8436 2.8033 4.9832

JOB |

Energies

Energy Value Units
SCF Done: -458.842819177 Eh

Energy Value Units
HF -458.8428192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2382 3.7279 0.8765 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7953 -36.9535 -37.9370 -3.8436 2.8033 4.9832

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.861994339 Eh

Energy Value Units
HF -458.8619943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2105 3.4830 0.7938 3.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6346 -36.6106 -37.6267 -3.5374 2.6598 4.7133

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