GENERAL INFO

Title: /15H2O/15-agua/water CONF84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496846
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: -1147.22905050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1882 1.3138 2.0090 6.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1767 -75.6538 -127.6471 1.3826 -19.3799 -5.4622

JOB |

Energies

Energy Value Units
SCF Done: -1147.22905050 Eh
Zero-point correction 0.370897 Eh
Thermal correction to Energy 0.408499 Eh
Thermal correction to Enthalpy 0.409443 Eh
Thermal correction to Gibbs Free Energy 0.303067 Eh
Sum of electronic and zero-point Energies -1146.858153 Eh
Sum of electronic and thermal Energies -1146.820551 Eh
Sum of electronic and thermal Enthalpies -1146.819607 Eh
Sum of electronic and thermal Free Energies -1146.925984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1882 1.3138 2.0089 6.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1767 -75.6539 -127.6471 1.3826 -19.3799 -5.4622

JOB |

Energies

Energy Value Units
SCF Done: -1147.22905050 Eh

Energy Value Units
HF -1147.2290505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1882 1.3138 2.0090 6.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1766 -75.6538 -127.6471 1.3826 -19.3799 -5.4622

JOB |

Energies

Energy Value Units
SCF Done: -1147.22905050 Eh

Energy Value Units
HF -1147.2290505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1882 1.3138 2.0090 6.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1766 -75.6538 -127.6471 1.3826 -19.3799 -5.4622

JOB |

Energies

Energy Value Units
SCF Done: -1147.26872524 Eh

Energy Value Units
HF -1147.2687252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0057 1.2565 1.9581 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3335 -75.0868 -125.5972 1.4179 -18.8082 -5.2704

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