GENERAL INFO

Title: /6H2O/6Agua-solo/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499013
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: -458.842888176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 2.7551 0.1980 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735

JOB |

Energies

Energy Value Units
SCF Done: -458.842888176 Eh
Zero-point correction 0.149886 Eh
Thermal correction to Energy 0.164660 Eh
Thermal correction to Enthalpy 0.165604 Eh
Thermal correction to Gibbs Free Energy 0.108942 Eh
Sum of electronic and zero-point Energies -458.693003 Eh
Sum of electronic and thermal Energies -458.678228 Eh
Sum of electronic and thermal Enthalpies -458.677284 Eh
Sum of electronic and thermal Free Energies -458.733946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 2.7551 0.1980 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735

JOB |

Energies

Energy Value Units
SCF Done: -458.842888176 Eh

Energy Value Units
HF -458.8428882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 2.7551 0.1980 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735

JOB |

Energies

Energy Value Units
SCF Done: -458.842888176 Eh

Energy Value Units
HF -458.8428882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 2.7551 0.1980 2.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -458.862147882 Eh

Energy Value Units
HF -458.8621479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 2.5985 0.1832 2.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2597 -37.4913 -36.9332 -6.6696 -1.9025 -1.3597

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