GENERAL INFO

Title: /15H2O/15-agua/water CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496794
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: -1147.22866853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1554 -6.9916 -3.9129 10.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2883 -124.1533 -103.8143 -9.8192 -12.0037 -19.0861

JOB |

Energies

Energy Value Units
SCF Done: -1147.22866853 Eh
Zero-point correction 0.372045 Eh
Thermal correction to Energy 0.409308 Eh
Thermal correction to Enthalpy 0.410252 Eh
Thermal correction to Gibbs Free Energy 0.304376 Eh
Sum of electronic and zero-point Energies -1146.856624 Eh
Sum of electronic and thermal Energies -1146.819361 Eh
Sum of electronic and thermal Enthalpies -1146.818417 Eh
Sum of electronic and thermal Free Energies -1146.924292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1554 -6.9916 -3.9129 10.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2883 -124.1533 -103.8143 -9.8192 -12.0037 -19.0861

JOB |

Energies

Energy Value Units
SCF Done: -1147.22866853 Eh

Energy Value Units
HF -1147.2286685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1554 -6.9916 -3.9129 10.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2883 -124.1533 -103.8144 -9.8192 -12.0037 -19.0861

JOB |

Energies

Energy Value Units
SCF Done: -1147.22866853 Eh

Energy Value Units
HF -1147.2286685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1554 -6.9916 -3.9129 10.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2883 -124.1533 -103.8144 -9.8192 -12.0037 -19.0861

JOB |

Energies

Energy Value Units
SCF Done: -1147.26907375 Eh

Energy Value Units
HF -1147.2690737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8765 -6.7935 -3.7991 9.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6347 -121.8086 -102.6525 -9.4606 -11.6138 -18.4810

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