GENERAL INFO

Title: /21H2O/21-agua/Neutral/water CONF57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495592
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: -1606.13355138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5813 -2.3951 -3.3323 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1038 -144.6050 -150.7245 38.0063 -5.1932 12.2550

JOB |

Energies

Energy Value Units
SCF Done: -1606.13355138 Eh
Zero-point correction 0.522876 Eh
Thermal correction to Energy 0.574072 Eh
Thermal correction to Enthalpy 0.575016 Eh
Thermal correction to Gibbs Free Energy 0.439675 Eh
Sum of electronic and zero-point Energies -1605.610675 Eh
Sum of electronic and thermal Energies -1605.559480 Eh
Sum of electronic and thermal Enthalpies -1605.558535 Eh
Sum of electronic and thermal Free Energies -1605.693876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5813 -2.3951 -3.3323 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1038 -144.6050 -150.7245 38.0063 -5.1932 12.2550

JOB |

Energies

Energy Value Units
SCF Done: -1606.13355138 Eh

Energy Value Units
HF -1606.1335514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5813 -2.3951 -3.3323 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1038 -144.6050 -150.7245 38.0063 -5.1932 12.2550

JOB |

Energies

Energy Value Units
SCF Done: -1606.13355138 Eh

Energy Value Units
HF -1606.1335514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5813 -2.3951 -3.3323 5.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1038 -144.6050 -150.7245 38.0063 -5.1932 12.2550

JOB |

Energies

Energy Value Units
SCF Done: -1606.18991503 Eh

Energy Value Units
HF -1606.189915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4739 -2.3069 -3.1877 5.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5572 -142.1099 -148.6897 36.9428 -4.8767 11.8942

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