GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495594
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: -1606.13139641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5786 1.9881 -0.5889 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2991 -143.0285 -162.8077 30.8832 -28.5424 15.9584

JOB |

Energies

Energy Value Units
SCF Done: -1606.13139641 Eh
Zero-point correction 0.523887 Eh
Thermal correction to Energy 0.575009 Eh
Thermal correction to Enthalpy 0.575953 Eh
Thermal correction to Gibbs Free Energy 0.441471 Eh
Sum of electronic and zero-point Energies -1605.607510 Eh
Sum of electronic and thermal Energies -1605.556388 Eh
Sum of electronic and thermal Enthalpies -1605.555443 Eh
Sum of electronic and thermal Free Energies -1605.689925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5786 1.9881 -0.5889 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2991 -143.0285 -162.8077 30.8832 -28.5424 15.9584

JOB |

Energies

Energy Value Units
SCF Done: -1606.13139641 Eh

Energy Value Units
HF -1606.1313964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5786 1.9881 -0.5889 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2991 -143.0285 -162.8077 30.8832 -28.5424 15.9584

JOB |

Energies

Energy Value Units
SCF Done: -1606.13139641 Eh

Energy Value Units
HF -1606.1313964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5786 1.9881 -0.5889 4.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2991 -143.0285 -162.8077 30.8832 -28.5424 15.9584

JOB |

Energies

Energy Value Units
SCF Done: -1606.18764638 Eh

Energy Value Units
HF -1606.1876464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4797 1.9576 -0.6359 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4342 -140.9409 -160.2620 29.7471 -27.7051 15.4102

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