GENERAL INFO

Title: /15H2O/15-agua/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496764
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: -1147.23004656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 4.7588 -2.9380 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707

JOB |

Energies

Energy Value Units
SCF Done: -1147.23004656 Eh
Zero-point correction 0.372012 Eh
Thermal correction to Energy 0.409099 Eh
Thermal correction to Enthalpy 0.410043 Eh
Thermal correction to Gibbs Free Energy 0.304863 Eh
Sum of electronic and zero-point Energies -1146.858034 Eh
Sum of electronic and thermal Energies -1146.820948 Eh
Sum of electronic and thermal Enthalpies -1146.820004 Eh
Sum of electronic and thermal Free Energies -1146.925183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 4.7588 -2.9380 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707

JOB |

Energies

Energy Value Units
SCF Done: -1147.23004656 Eh

Energy Value Units
HF -1147.2300466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 4.7588 -2.9380 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707

JOB |

Energies

Energy Value Units
SCF Done: -1147.23004656 Eh

Energy Value Units
HF -1147.2300466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6969 4.7588 -2.9380 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1861 -109.9932 -111.2320 -5.1071 4.7418 1.7707

JOB |

Energies

Energy Value Units
SCF Done: -1147.26995417 Eh

Energy Value Units
HF -1147.2699542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6099 4.5738 -2.8008 5.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1168 -108.1944 -109.6953 -4.9804 4.6697 1.6092

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