GENERAL INFO

Title: /15H2O/15-agua/water CONF166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496740
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: -1147.22714435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -3.5901 1.2321 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3501 -96.5560 -122.4025 0.6748 -6.5957 11.1106

JOB |

Energies

Energy Value Units
SCF Done: -1147.22714435 Eh
Zero-point correction 0.371751 Eh
Thermal correction to Energy 0.409214 Eh
Thermal correction to Enthalpy 0.410158 Eh
Thermal correction to Gibbs Free Energy 0.302925 Eh
Sum of electronic and zero-point Energies -1146.855394 Eh
Sum of electronic and thermal Energies -1146.817931 Eh
Sum of electronic and thermal Enthalpies -1146.816986 Eh
Sum of electronic and thermal Free Energies -1146.924219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -3.5901 1.2321 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3501 -96.5560 -122.4025 0.6747 -6.5957 11.1105

JOB |

Energies

Energy Value Units
SCF Done: -1147.22714435 Eh

Energy Value Units
HF -1147.2271443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -3.5901 1.2321 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3501 -96.5560 -122.4025 0.6748 -6.5957 11.1105

JOB |

Energies

Energy Value Units
SCF Done: -1147.22714435 Eh

Energy Value Units
HF -1147.2271443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -3.5901 1.2321 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3501 -96.5560 -122.4025 0.6748 -6.5957 11.1105

JOB |

Energies

Energy Value Units
SCF Done: -1147.26728845 Eh

Energy Value Units
HF -1147.2672885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 -3.4943 1.1199 3.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7407 -95.2256 -120.3079 0.7571 -6.3800 10.8374

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