GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499029
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: -458.844449001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 -1.0502 -0.9394 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758

JOB |

Energies

Energy Value Units
SCF Done: -458.844449001 Eh
Zero-point correction 0.150911 Eh
Thermal correction to Energy 0.165149 Eh
Thermal correction to Enthalpy 0.166093 Eh
Thermal correction to Gibbs Free Energy 0.111879 Eh
Sum of electronic and zero-point Energies -458.693538 Eh
Sum of electronic and thermal Energies -458.679300 Eh
Sum of electronic and thermal Enthalpies -458.678356 Eh
Sum of electronic and thermal Free Energies -458.732570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 -1.0502 -0.9394 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758

JOB |

Energies

Energy Value Units
SCF Done: -458.844449001 Eh

Energy Value Units
HF -458.844449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 -1.0502 -0.9394 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758

JOB |

Energies

Energy Value Units
SCF Done: -458.844449001 Eh

Energy Value Units
HF -458.844449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4964 -1.0502 -0.9394 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.863706435 Eh

Energy Value Units
HF -458.8637064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4364 -0.9613 -0.8553 1.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6376 -29.0521 -47.1936 2.0180 -3.6773 -4.4289

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