GENERAL INFO

Title: /15H2O/15-agua/water CONF129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496726
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: -1147.22886277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9465 -1.5733 1.3030 7.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -1147.22886277 Eh
Zero-point correction 0.371791 Eh
Thermal correction to Energy 0.409014 Eh
Thermal correction to Enthalpy 0.409958 Eh
Thermal correction to Gibbs Free Energy 0.304240 Eh
Sum of electronic and zero-point Energies -1146.857072 Eh
Sum of electronic and thermal Energies -1146.819849 Eh
Sum of electronic and thermal Enthalpies -1146.818905 Eh
Sum of electronic and thermal Free Energies -1146.924623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9465 -1.5733 1.3030 7.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -1147.22886277 Eh

Energy Value Units
HF -1147.2288628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9465 -1.5733 1.3030 7.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -1147.22886277 Eh

Energy Value Units
HF -1147.2288628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9465 -1.5733 1.3030 7.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -1147.26903950 Eh

Energy Value Units
HF -1147.2690395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6546 -1.5301 1.2692 6.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8151 -111.6475 -93.5669 -6.5259 -9.6156 -0.3632

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