GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499092
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: -458.841276052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 2.3219 -0.1094 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864

JOB |

Energies

Energy Value Units
SCF Done: -458.841276052 Eh
Zero-point correction 0.149276 Eh
Thermal correction to Energy 0.164455 Eh
Thermal correction to Enthalpy 0.165399 Eh
Thermal correction to Gibbs Free Energy 0.107164 Eh
Sum of electronic and zero-point Energies -458.692000 Eh
Sum of electronic and thermal Energies -458.676821 Eh
Sum of electronic and thermal Enthalpies -458.675877 Eh
Sum of electronic and thermal Free Energies -458.734112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 2.3219 -0.1094 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864

JOB |

Energies

Energy Value Units
SCF Done: -458.841276052 Eh

Energy Value Units
HF -458.8412761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 2.3219 -0.1094 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864

JOB |

Energies

Energy Value Units
SCF Done: -458.841276052 Eh

Energy Value Units
HF -458.8412761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 2.3219 -0.1094 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.859816490 Eh

Energy Value Units
HF -458.8598165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2047 2.1581 -0.1080 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8875 -35.8169 -32.7203 -5.0978 -0.0932 -3.4031

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