GENERAL INFO

Title: /15H2O/15-agua/water CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496758
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: -1147.22720946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3865 2.7252 -2.2041 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5597 -100.6997 -116.3599 -8.8257 -9.0812 -6.1499

JOB |

Energies

Energy Value Units
SCF Done: -1147.22720946 Eh
Zero-point correction 0.371338 Eh
Thermal correction to Energy 0.408794 Eh
Thermal correction to Enthalpy 0.409738 Eh
Thermal correction to Gibbs Free Energy 0.303240 Eh
Sum of electronic and zero-point Energies -1146.855871 Eh
Sum of electronic and thermal Energies -1146.818416 Eh
Sum of electronic and thermal Enthalpies -1146.817472 Eh
Sum of electronic and thermal Free Energies -1146.923969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3865 2.7252 -2.2041 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5597 -100.6997 -116.3598 -8.8257 -9.0812 -6.1499

JOB |

Energies

Energy Value Units
SCF Done: -1147.22720946 Eh

Energy Value Units
HF -1147.2272095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3865 2.7252 -2.2041 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5598 -100.6997 -116.3599 -8.8257 -9.0812 -6.1499

JOB |

Energies

Energy Value Units
SCF Done: -1147.22720946 Eh

Energy Value Units
HF -1147.2272095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3865 2.7252 -2.2041 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5598 -100.6997 -116.3599 -8.8257 -9.0812 -6.1499

JOB |

Energies

Energy Value Units
SCF Done: -1147.26656769 Eh

Energy Value Units
HF -1147.2665677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2739 2.6686 -2.0331 3.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0195 -99.4343 -114.5553 -8.4513 -8.8357 -6.0263

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