GENERAL INFO

Title: /15H2O/15-agua/water CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496802
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: -1147.22813124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 6.6996 -3.7684 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4700 -107.3143 -92.9125 10.0224 2.4939 -4.9959

JOB |

Energies

Energy Value Units
SCF Done: -1147.22813124 Eh
Zero-point correction 0.371558 Eh
Thermal correction to Energy 0.408730 Eh
Thermal correction to Enthalpy 0.409674 Eh
Thermal correction to Gibbs Free Energy 0.303166 Eh
Sum of electronic and zero-point Energies -1146.856573 Eh
Sum of electronic and thermal Energies -1146.819402 Eh
Sum of electronic and thermal Enthalpies -1146.818457 Eh
Sum of electronic and thermal Free Energies -1146.924965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 6.6996 -3.7684 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4700 -107.3142 -92.9124 10.0224 2.4939 -4.9959

JOB |

Energies

Energy Value Units
SCF Done: -1147.22813124 Eh

Energy Value Units
HF -1147.2281312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 6.6996 -3.7684 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4700 -107.3143 -92.9125 10.0224 2.4939 -4.9959

JOB |

Energies

Energy Value Units
SCF Done: -1147.22813124 Eh

Energy Value Units
HF -1147.2281312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8525 6.6996 -3.7684 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4700 -107.3143 -92.9125 10.0224 2.4939 -4.9959

JOB |

Energies

Energy Value Units
SCF Done: -1147.26822214 Eh

Energy Value Units
HF -1147.2682221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8492 6.4615 -3.5976 7.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1080 -105.7298 -92.0370 9.9031 2.2033 -4.8557

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