GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499106
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: -458.840915948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 1.2429 1.5485 2.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415

JOB |

Energies

Energy Value Units
SCF Done: -458.840915948 Eh
Zero-point correction 0.149068 Eh
Thermal correction to Energy 0.164402 Eh
Thermal correction to Enthalpy 0.165346 Eh
Thermal correction to Gibbs Free Energy 0.106620 Eh
Sum of electronic and zero-point Energies -458.691848 Eh
Sum of electronic and thermal Energies -458.676514 Eh
Sum of electronic and thermal Enthalpies -458.675570 Eh
Sum of electronic and thermal Free Energies -458.734296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 1.2429 1.5485 2.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415

JOB |

Energies

Energy Value Units
SCF Done: -458.840915948 Eh

Energy Value Units
HF -458.8409159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 1.2429 1.5485 2.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415

JOB |

Energies

Energy Value Units
SCF Done: -458.840915948 Eh

Energy Value Units
HF -458.8409159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 1.2429 1.5485 2.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.859417167 Eh

Energy Value Units
HF -458.8594172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5626 1.1777 1.4111 1.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5430 -36.2777 -39.7355 6.0174 -2.8515 -0.0830

Report data Creative Commons License
This HTML file Creative Commons License