GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499007
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: -458.845004526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5376 1.1037 0.4007 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395

JOB |

Energies

Energy Value Units
SCF Done: -458.845004526 Eh
Zero-point correction 0.151478 Eh
Thermal correction to Energy 0.165515 Eh
Thermal correction to Enthalpy 0.166459 Eh
Thermal correction to Gibbs Free Energy 0.113074 Eh
Sum of electronic and zero-point Energies -458.693527 Eh
Sum of electronic and thermal Energies -458.679489 Eh
Sum of electronic and thermal Enthalpies -458.678545 Eh
Sum of electronic and thermal Free Energies -458.731931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5376 1.1037 0.4007 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395

JOB |

Energies

Energy Value Units
SCF Done: -458.845004526 Eh

Energy Value Units
HF -458.8450045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5376 1.1037 0.4007 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395

JOB |

Energies

Energy Value Units
SCF Done: -458.845004526 Eh

Energy Value Units
HF -458.8450045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5376 1.1037 0.4007 2.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0256 -46.7215 -38.9045 11.1244 -0.0610 -0.8395

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.863880131 Eh

Energy Value Units
HF -458.8638801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3858 1.0191 0.3810 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1392 -45.8989 -38.5579 10.4840 -0.0307 -0.7719

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