GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499019
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: -458.842340595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 -3.2913 -3.3679 5.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2629 -36.3220 -43.9873 -3.0198 -3.0154 1.6072

JOB |

Energies

Energy Value Units
SCF Done: -458.842340595 Eh
Zero-point correction 0.150012 Eh
Thermal correction to Energy 0.164750 Eh
Thermal correction to Enthalpy 0.165694 Eh
Thermal correction to Gibbs Free Energy 0.109600 Eh
Sum of electronic and zero-point Energies -458.692329 Eh
Sum of electronic and thermal Energies -458.677591 Eh
Sum of electronic and thermal Enthalpies -458.676646 Eh
Sum of electronic and thermal Free Energies -458.732741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 -3.2913 -3.3679 5.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2629 -36.3220 -43.9873 -3.0198 -3.0154 1.6072

JOB |

Energies

Energy Value Units
SCF Done: -458.842340595 Eh

Energy Value Units
HF -458.8423406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 -3.2913 -3.3679 5.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2629 -36.3220 -43.9873 -3.0198 -3.0154 1.6072

JOB |

Energies

Energy Value Units
SCF Done: -458.842340595 Eh

Energy Value Units
HF -458.8423406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 -3.2913 -3.3679 5.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2629 -36.3220 -43.9873 -3.0198 -3.0154 1.6072

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.861551421 Eh

Energy Value Units
HF -458.8615514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8902 -3.0820 -3.1506 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1432 -36.0773 -43.4114 -2.8862 -2.8660 1.5034

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