GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499088
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: -458.841325398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 1.5979 0.1431 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471

JOB |

Energies

Energy Value Units
SCF Done: -458.841325398 Eh
Zero-point correction 0.149299 Eh
Thermal correction to Energy 0.164452 Eh
Thermal correction to Enthalpy 0.165396 Eh
Thermal correction to Gibbs Free Energy 0.107146 Eh
Sum of electronic and zero-point Energies -458.692026 Eh
Sum of electronic and thermal Energies -458.676874 Eh
Sum of electronic and thermal Enthalpies -458.675929 Eh
Sum of electronic and thermal Free Energies -458.734180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 1.5979 0.1431 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471

JOB |

Energies

Energy Value Units
SCF Done: -458.841325398 Eh

Energy Value Units
HF -458.8413254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 1.5979 0.1431 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471

JOB |

Energies

Energy Value Units
SCF Done: -458.841325398 Eh

Energy Value Units
HF -458.8413254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0727 1.5979 0.1431 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.859885329 Eh

Energy Value Units
HF -458.8598853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9648 1.4966 0.1466 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3329 -38.0274 -38.9877 -3.8150 0.3477 -4.5193

Report data Creative Commons License
This HTML file Creative Commons License