GENERAL INFO

Title: /15H2O/15-agua/water CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496786
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: -1147.22969052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 0.3141 4.3057 4.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8201

JOB |

Energies

Energy Value Units
SCF Done: -1147.22969052 Eh
Zero-point correction 0.370614 Eh
Thermal correction to Energy 0.408202 Eh
Thermal correction to Enthalpy 0.409146 Eh
Thermal correction to Gibbs Free Energy 0.301741 Eh
Sum of electronic and zero-point Energies -1146.859077 Eh
Sum of electronic and thermal Energies -1146.821489 Eh
Sum of electronic and thermal Enthalpies -1146.820545 Eh
Sum of electronic and thermal Free Energies -1146.927950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 0.3141 4.3057 4.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8202

JOB |

Energies

Energy Value Units
SCF Done: -1147.22969052 Eh

Energy Value Units
HF -1147.2296905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 0.3141 4.3057 4.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8201

JOB |

Energies

Energy Value Units
SCF Done: -1147.22969052 Eh

Energy Value Units
HF -1147.2296905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 0.3141 4.3057 4.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1555 -99.2794 -111.8613 -11.2223 -10.8932 -10.8201

JOB |

Energies

Energy Value Units
SCF Done: -1147.26932415 Eh

Energy Value Units
HF -1147.2693241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 0.3336 4.1325 4.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2655 -98.0659 -110.2958 -10.7006 -10.3962 -10.3817

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