GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499021
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: -458.842392679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 3.4537 -1.5221 4.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092

JOB |

Energies

Energy Value Units
SCF Done: -458.842392679 Eh
Zero-point correction 0.150290 Eh
Thermal correction to Energy 0.164857 Eh
Thermal correction to Enthalpy 0.165802 Eh
Thermal correction to Gibbs Free Energy 0.110331 Eh
Sum of electronic and zero-point Energies -458.692102 Eh
Sum of electronic and thermal Energies -458.677535 Eh
Sum of electronic and thermal Enthalpies -458.676591 Eh
Sum of electronic and thermal Free Energies -458.732062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 3.4537 -1.5221 4.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092

JOB |

Energies

Energy Value Units
SCF Done: -458.842392679 Eh

Energy Value Units
HF -458.8423927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 3.4537 -1.5221 4.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092

JOB |

Energies

Energy Value Units
SCF Done: -458.842392679 Eh

Energy Value Units
HF -458.8423927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 3.4537 -1.5221 4.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861607572 Eh

Energy Value Units
HF -458.8616076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5353 3.2444 -1.4247 4.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0619 -35.9363 -41.9667 -4.6095 -0.2695 5.5730

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