GENERAL INFO

Title: /15H2O/15-agua/water CONF270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496776
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: -1147.22658785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4976 -1.5324 3.1754 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725

JOB |

Energies

Energy Value Units
SCF Done: -1147.22658785 Eh
Zero-point correction 0.370225 Eh
Thermal correction to Energy 0.408073 Eh
Thermal correction to Enthalpy 0.409017 Eh
Thermal correction to Gibbs Free Energy 0.300663 Eh
Sum of electronic and zero-point Energies -1146.856362 Eh
Sum of electronic and thermal Energies -1146.818515 Eh
Sum of electronic and thermal Enthalpies -1146.817571 Eh
Sum of electronic and thermal Free Energies -1146.925924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4976 -1.5324 3.1754 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725

JOB |

Energies

Energy Value Units
SCF Done: -1147.22658785 Eh

Energy Value Units
HF -1147.2265878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4976 -1.5324 3.1754 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725

JOB |

Energies

Energy Value Units
SCF Done: -1147.22658785 Eh

Energy Value Units
HF -1147.2265878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4976 -1.5324 3.1754 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725

JOB |

Energies

Energy Value Units
SCF Done: -1147.26587898 Eh

Energy Value Units
HF -1147.265879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4454 -1.4889 3.0609 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2355 -106.1740 -95.1298 10.2219 -12.7131 13.4202

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