GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499061
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: -458.842888284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 2.7581 0.1990 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618

JOB |

Energies

Energy Value Units
SCF Done: -458.842888284 Eh
Zero-point correction 0.149886 Eh
Thermal correction to Energy 0.164661 Eh
Thermal correction to Enthalpy 0.165605 Eh
Thermal correction to Gibbs Free Energy 0.108941 Eh
Sum of electronic and zero-point Energies -458.693002 Eh
Sum of electronic and thermal Energies -458.678227 Eh
Sum of electronic and thermal Enthalpies -458.677283 Eh
Sum of electronic and thermal Free Energies -458.733948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 2.7581 0.1990 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618

JOB |

Energies

Energy Value Units
SCF Done: -458.842888284 Eh

Energy Value Units
HF -458.8428883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 2.7581 0.1990 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618

JOB |

Energies

Energy Value Units
SCF Done: -458.842888284 Eh

Energy Value Units
HF -458.8428883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 2.7581 0.1990 2.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4484 -37.8340 -37.2376 7.1557 2.0600 -1.4618

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -458.862150419 Eh

Energy Value Units
HF -458.8621504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 2.6013 0.1841 2.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2884 -37.4544 -36.9549 6.6743 1.8978 -1.3488

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