GENERAL INFO

Title: /15H2O/15-agua/water CONF175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496746
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: -1147.22731203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 -2.8942 1.6417 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3344 -111.5645 -92.1052 -9.5690 7.0804 7.0937

JOB |

Energies

Energy Value Units
SCF Done: -1147.22731203 Eh
Zero-point correction 0.370560 Eh
Thermal correction to Energy 0.408227 Eh
Thermal correction to Enthalpy 0.409172 Eh
Thermal correction to Gibbs Free Energy 0.301933 Eh
Sum of electronic and zero-point Energies -1146.856752 Eh
Sum of electronic and thermal Energies -1146.819085 Eh
Sum of electronic and thermal Enthalpies -1146.818141 Eh
Sum of electronic and thermal Free Energies -1146.925379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 -2.8942 1.6417 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3344 -111.5645 -92.1052 -9.5690 7.0804 7.0937

JOB |

Energies

Energy Value Units
SCF Done: -1147.22731203 Eh

Energy Value Units
HF -1147.227312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 -2.8942 1.6417 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3345 -111.5645 -92.1052 -9.5690 7.0804 7.0937

JOB |

Energies

Energy Value Units
SCF Done: -1147.22731203 Eh

Energy Value Units
HF -1147.227312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 -2.8942 1.6417 4.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3345 -111.5645 -92.1052 -9.5690 7.0804 7.0937

JOB |

Energies

Energy Value Units
SCF Done: -1147.26727929 Eh

Energy Value Units
HF -1147.2672793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7224 -2.8364 1.6403 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3940 -110.0542 -91.0223 -9.3898 6.7611 6.8125

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