GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499110
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: -458.843777763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 2.5907 -0.4972 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151

JOB |

Energies

Energy Value Units
SCF Done: -458.843777763 Eh
Zero-point correction 0.149997 Eh
Thermal correction to Energy 0.164694 Eh
Thermal correction to Enthalpy 0.165638 Eh
Thermal correction to Gibbs Free Energy 0.108964 Eh
Sum of electronic and zero-point Energies -458.693781 Eh
Sum of electronic and thermal Energies -458.679084 Eh
Sum of electronic and thermal Enthalpies -458.678140 Eh
Sum of electronic and thermal Free Energies -458.734814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 2.5907 -0.4972 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151

JOB |

Energies

Energy Value Units
SCF Done: -458.843777763 Eh

Energy Value Units
HF -458.8437778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 2.5907 -0.4972 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151

JOB |

Energies

Energy Value Units
SCF Done: -458.843777763 Eh

Energy Value Units
HF -458.8437778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 2.5907 -0.4972 2.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9055 -35.6561 -37.4446 6.2954 -1.5373 5.6151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862872809 Eh

Energy Value Units
HF -458.8628728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1353 2.4369 -0.4712 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6029 -35.3395 -37.1686 5.8788 -1.4361 5.3313

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