GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499047
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: -458.842576087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 3.6179 -2.8399 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964

JOB |

Energies

Energy Value Units
SCF Done: -458.842576087 Eh
Zero-point correction 0.150112 Eh
Thermal correction to Energy 0.164823 Eh
Thermal correction to Enthalpy 0.165768 Eh
Thermal correction to Gibbs Free Energy 0.109979 Eh
Sum of electronic and zero-point Energies -458.692464 Eh
Sum of electronic and thermal Energies -458.677753 Eh
Sum of electronic and thermal Enthalpies -458.676808 Eh
Sum of electronic and thermal Free Energies -458.732597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 3.6179 -2.8399 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964

JOB |

Energies

Energy Value Units
SCF Done: -458.842576087 Eh

Energy Value Units
HF -458.8425761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 3.6179 -2.8399 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964

JOB |

Energies

Energy Value Units
SCF Done: -458.842576087 Eh

Energy Value Units
HF -458.8425761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0261 3.6179 -2.8399 4.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861643967 Eh

Energy Value Units
HF -458.861644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9437 3.3907 -2.6346 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6132 -37.0867 -38.7681 7.8807 2.0492 1.1129

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