GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499025
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: -458.844018919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 2.5436 -0.1032 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832

JOB |

Energies

Energy Value Units
SCF Done: -458.844018919 Eh
Zero-point correction 0.149956 Eh
Thermal correction to Energy 0.164683 Eh
Thermal correction to Enthalpy 0.165627 Eh
Thermal correction to Gibbs Free Energy 0.108947 Eh
Sum of electronic and zero-point Energies -458.694063 Eh
Sum of electronic and thermal Energies -458.679336 Eh
Sum of electronic and thermal Enthalpies -458.678392 Eh
Sum of electronic and thermal Free Energies -458.735072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 2.5436 -0.1032 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832

JOB |

Energies

Energy Value Units
SCF Done: -458.844018919 Eh

Energy Value Units
HF -458.8440189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 2.5436 -0.1032 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832

JOB |

Energies

Energy Value Units
SCF Done: -458.844018919 Eh

Energy Value Units
HF -458.8440189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 2.5436 -0.1032 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.863012171 Eh

Energy Value Units
HF -458.8630122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 2.3858 -0.1025 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0089 -35.7186 -37.4553 -0.6170 -0.3865 -3.4114

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