GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495580
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42O21
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1606.13300817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 3.4593 -5.3715 6.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9335 -137.3235 -168.2578 18.0838 18.0273 5.5663

JOB |

Energies

Energy Value Units
SCF Done: -1606.13300817 Eh
Zero-point correction 0.523544 Eh
Thermal correction to Energy 0.574840 Eh
Thermal correction to Enthalpy 0.575784 Eh
Thermal correction to Gibbs Free Energy 0.440831 Eh
Sum of electronic and zero-point Energies -1605.609464 Eh
Sum of electronic and thermal Energies -1605.558168 Eh
Sum of electronic and thermal Enthalpies -1605.557224 Eh
Sum of electronic and thermal Free Energies -1605.692178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 3.4593 -5.3715 6.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9335 -137.3235 -168.2578 18.0838 18.0274 5.5663

JOB |

Energies

Energy Value Units
SCF Done: -1606.13300817 Eh

Energy Value Units
HF -1606.1330082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 3.4593 -5.3715 6.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9335 -137.3235 -168.2578 18.0838 18.0273 5.5663

JOB |

Energies

Energy Value Units
SCF Done: -1606.13300817 Eh

Energy Value Units
HF -1606.1330082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4425 3.4593 -5.3715 6.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9335 -137.3235 -168.2578 18.0838 18.0273 5.5663

JOB |

Energies

Energy Value Units
SCF Done: -1606.18942324 Eh

Energy Value Units
HF -1606.1894232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4066 3.3514 -5.1802 6.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1226 -135.5974 -165.4347 17.5151 17.5247 5.4644

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