GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499035
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: -458.843431091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 -1.7793 1.2632 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071

JOB |

Energies

Energy Value Units
SCF Done: -458.843431091 Eh
Zero-point correction 0.150340 Eh
Thermal correction to Energy 0.164897 Eh
Thermal correction to Enthalpy 0.165841 Eh
Thermal correction to Gibbs Free Energy 0.110667 Eh
Sum of electronic and zero-point Energies -458.693091 Eh
Sum of electronic and thermal Energies -458.678534 Eh
Sum of electronic and thermal Enthalpies -458.677590 Eh
Sum of electronic and thermal Free Energies -458.732764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 -1.7793 1.2632 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071

JOB |

Energies

Energy Value Units
SCF Done: -458.843431091 Eh

Energy Value Units
HF -458.8434311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 -1.7793 1.2632 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071

JOB |

Energies

Energy Value Units
SCF Done: -458.843431091 Eh

Energy Value Units
HF -458.8434311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 -1.7793 1.2632 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3678 -41.9649 -39.8477 0.6439 1.3776 -3.6071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862218207 Eh

Energy Value Units
HF -458.8622182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8694 -1.6521 1.1598 3.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7525 -41.3918 -39.4084 0.6282 1.3960 -3.4527

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