GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499104
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: -458.840915978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 1.2456 1.5489 2.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -458.840915978 Eh
Zero-point correction 0.149070 Eh
Thermal correction to Energy 0.164403 Eh
Thermal correction to Enthalpy 0.165347 Eh
Thermal correction to Gibbs Free Energy 0.106622 Eh
Sum of electronic and zero-point Energies -458.691846 Eh
Sum of electronic and thermal Energies -458.676513 Eh
Sum of electronic and thermal Enthalpies -458.675569 Eh
Sum of electronic and thermal Free Energies -458.734294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 1.2456 1.5489 2.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -458.840915978 Eh

Energy Value Units
HF -458.840916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 1.2456 1.5489 2.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -458.840915978 Eh

Energy Value Units
HF -458.840916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6349 1.2456 1.5489 2.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.859417641 Eh

Energy Value Units
HF -458.8594176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5633 1.1802 1.4115 1.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5406 -36.2766 -39.7395 -6.0194 2.8539 -0.0943

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