GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495586
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: -1606.13043404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8664 -1.0379 -2.9775 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4129 -151.3642 -165.0594 4.4606 -27.2934 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -1606.13043404 Eh
Zero-point correction 0.520942 Eh
Thermal correction to Energy 0.572467 Eh
Thermal correction to Enthalpy 0.573412 Eh
Thermal correction to Gibbs Free Energy 0.436133 Eh
Sum of electronic and zero-point Energies -1605.609492 Eh
Sum of electronic and thermal Energies -1605.557967 Eh
Sum of electronic and thermal Enthalpies -1605.557023 Eh
Sum of electronic and thermal Free Energies -1605.694301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8664 -1.0379 -2.9775 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4129 -151.3642 -165.0594 4.4606 -27.2934 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -1606.13043404 Eh

Energy Value Units
HF -1606.130434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8664 -1.0379 -2.9775 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4129 -151.3642 -165.0594 4.4606 -27.2934 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -1606.13043404 Eh

Energy Value Units
HF -1606.130434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8664 -1.0379 -2.9775 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4129 -151.3642 -165.0594 4.4606 -27.2934 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -1606.18654509 Eh

Energy Value Units
HF -1606.1865451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7636 -1.1010 -2.8753 5.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8073 -149.1963 -162.5443 4.3681 -26.4805 -0.4628

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