GENERAL INFO

Title: /15H2O/15-agua/water CONF272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496778
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: -1147.22563303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 0.4706 -1.2481 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4371 -132.7229 -102.2149 -6.1632 -4.8852 9.5586

JOB |

Energies

Energy Value Units
SCF Done: -1147.22563303 Eh
Zero-point correction 0.370904 Eh
Thermal correction to Energy 0.408850 Eh
Thermal correction to Enthalpy 0.409794 Eh
Thermal correction to Gibbs Free Energy 0.300383 Eh
Sum of electronic and zero-point Energies -1146.854729 Eh
Sum of electronic and thermal Energies -1146.816783 Eh
Sum of electronic and thermal Enthalpies -1146.815839 Eh
Sum of electronic and thermal Free Energies -1146.925250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 0.4706 -1.2481 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4370 -132.7229 -102.2149 -6.1632 -4.8852 9.5586

JOB |

Energies

Energy Value Units
SCF Done: -1147.22563303 Eh

Energy Value Units
HF -1147.225633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 0.4706 -1.2481 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4371 -132.7229 -102.2149 -6.1632 -4.8852 9.5586

JOB |

Energies

Energy Value Units
SCF Done: -1147.22563303 Eh

Energy Value Units
HF -1147.225633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3616 0.4706 -1.2481 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4371 -132.7229 -102.2149 -6.1632 -4.8852 9.5586

JOB |

Energies

Energy Value Units
SCF Done: -1147.26637271 Eh

Energy Value Units
HF -1147.2663727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3776 0.4262 -1.0949 1.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9740 -130.3684 -100.9600 -5.7883 -4.6510 9.2136

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