GENERAL INFO

Title: /15H2O/15-agua/water CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496808
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: -1147.22712176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 0.5358 -0.4397 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124

JOB |

Energies

Energy Value Units
SCF Done: -1147.22712176 Eh
Zero-point correction 0.370006 Eh
Thermal correction to Energy 0.407187 Eh
Thermal correction to Enthalpy 0.408131 Eh
Thermal correction to Gibbs Free Energy 0.302308 Eh
Sum of electronic and zero-point Energies -1146.857116 Eh
Sum of electronic and thermal Energies -1146.819935 Eh
Sum of electronic and thermal Enthalpies -1146.818991 Eh
Sum of electronic and thermal Free Energies -1146.924814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 0.5358 -0.4397 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124

JOB |

Energies

Energy Value Units
SCF Done: -1147.22712176 Eh

Energy Value Units
HF -1147.2271218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 0.5358 -0.4397 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124

JOB |

Energies

Energy Value Units
SCF Done: -1147.22712176 Eh

Energy Value Units
HF -1147.2271218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3937 0.5358 -0.4397 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3369 -116.9258 -95.8056 -2.4923 -1.9240 3.4124

JOB |

Energies

Energy Value Units
SCF Done: -1147.26717760 Eh

Energy Value Units
HF -1147.2671776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3074 0.5264 -0.5119 2.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7472 -115.1401 -94.6824 -2.3909 -2.2259 3.3670

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