GENERAL INFO

Title: /15H2O/15-agua/water CONF96
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496850
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: -1147.22701260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 -4.4340 4.8085 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642

JOB |

Energies

Energy Value Units
SCF Done: -1147.22701260 Eh
Zero-point correction 0.371434 Eh
Thermal correction to Energy 0.408913 Eh
Thermal correction to Enthalpy 0.409858 Eh
Thermal correction to Gibbs Free Energy 0.302868 Eh
Sum of electronic and zero-point Energies -1146.855579 Eh
Sum of electronic and thermal Energies -1146.818099 Eh
Sum of electronic and thermal Enthalpies -1146.817155 Eh
Sum of electronic and thermal Free Energies -1146.924144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 -4.4340 4.8085 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642

JOB |

Energies

Energy Value Units
SCF Done: -1147.22701260 Eh

Energy Value Units
HF -1147.2270126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 -4.4340 4.8085 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642

JOB |

Energies

Energy Value Units
SCF Done: -1147.22701260 Eh

Energy Value Units
HF -1147.2270126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8647 -4.4340 4.8085 6.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8024 -115.1022 -90.8671 2.5159 -5.1837 9.1642

JOB |

Energies

Energy Value Units
SCF Done: -1147.26730686 Eh

Energy Value Units
HF -1147.2673069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 -4.2632 4.6042 6.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7767 -113.3695 -89.9485 2.7283 -4.8330 9.0671

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