GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499096
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: -458.842480655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 3.4764 -0.4010 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942

JOB |

Energies

Energy Value Units
SCF Done: -458.842480655 Eh
Zero-point correction 0.150659 Eh
Thermal correction to Energy 0.165032 Eh
Thermal correction to Enthalpy 0.165976 Eh
Thermal correction to Gibbs Free Energy 0.111324 Eh
Sum of electronic and zero-point Energies -458.691821 Eh
Sum of electronic and thermal Energies -458.677449 Eh
Sum of electronic and thermal Enthalpies -458.676505 Eh
Sum of electronic and thermal Free Energies -458.731157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 3.4764 -0.4010 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942

JOB |

Energies

Energy Value Units
SCF Done: -458.842480655 Eh

Energy Value Units
HF -458.8424807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 3.4764 -0.4010 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942

JOB |

Energies

Energy Value Units
SCF Done: -458.842480655 Eh

Energy Value Units
HF -458.8424807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 3.4764 -0.4010 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862054080 Eh

Energy Value Units
HF -458.8620541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4087 3.2662 -0.3615 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6076 -37.8304 -39.4731 -0.2478 -10.2112 0.3628

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