GENERAL INFO

Title: /15H2O/15-agua/water CONF720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496834
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: -1147.22712785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3556 -2.2949 0.4551 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7519 -108.5745 -78.1145 -10.9821 -3.6683 12.4583

JOB |

Energies

Energy Value Units
SCF Done: -1147.22712785 Eh
Zero-point correction 0.370228 Eh
Thermal correction to Energy 0.407969 Eh
Thermal correction to Enthalpy 0.408913 Eh
Thermal correction to Gibbs Free Energy 0.300555 Eh
Sum of electronic and zero-point Energies -1146.856900 Eh
Sum of electronic and thermal Energies -1146.819159 Eh
Sum of electronic and thermal Enthalpies -1146.818215 Eh
Sum of electronic and thermal Free Energies -1146.926573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3556 -2.2949 0.4551 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7519 -108.5746 -78.1145 -10.9821 -3.6683 12.4583

JOB |

Energies

Energy Value Units
SCF Done: -1147.22712785 Eh

Energy Value Units
HF -1147.2271279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3556 -2.2949 0.4551 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7519 -108.5745 -78.1145 -10.9821 -3.6683 12.4583

JOB |

Energies

Energy Value Units
SCF Done: -1147.22712785 Eh

Energy Value Units
HF -1147.2271279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3556 -2.2949 0.4551 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7519 -108.5745 -78.1145 -10.9821 -3.6683 12.4583

JOB |

Energies

Energy Value Units
SCF Done: -1147.26721949 Eh

Energy Value Units
HF -1147.2672195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2938 -2.2101 0.4409 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9653 -106.9201 -77.5355 -10.6377 -3.5566 11.8761

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