GENERAL INFO

Title: /15H2O/15-agua/water CONF520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496810
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: -1147.22617661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6575 2.4719 1.0646 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417

JOB |

Energies

Energy Value Units
SCF Done: -1147.22617661 Eh
Zero-point correction 0.370890 Eh
Thermal correction to Energy 0.408884 Eh
Thermal correction to Enthalpy 0.409829 Eh
Thermal correction to Gibbs Free Energy 0.301067 Eh
Sum of electronic and zero-point Energies -1146.855287 Eh
Sum of electronic and thermal Energies -1146.817292 Eh
Sum of electronic and thermal Enthalpies -1146.816348 Eh
Sum of electronic and thermal Free Energies -1146.925110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6575 2.4719 1.0646 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417

JOB |

Energies

Energy Value Units
SCF Done: -1147.22617661 Eh

Energy Value Units
HF -1147.2261766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6575 2.4719 1.0646 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417

JOB |

Energies

Energy Value Units
SCF Done: -1147.22617661 Eh

Energy Value Units
HF -1147.2261766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6575 2.4719 1.0646 7.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417

JOB |

Energies

Energy Value Units
SCF Done: -1147.26652793 Eh

Energy Value Units
HF -1147.2665279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4612 2.3781 1.0465 6.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5105 -105.4159 -106.7881 5.5934 -10.3693 13.6271

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