GENERAL INFO

Title: /15H2O/15-agua/water CONF224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496760
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: -1147.22761698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 3.5153 -6.3889 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6364 -125.2610 -113.0758 -7.0440 9.0557 33.6791

JOB |

Energies

Energy Value Units
SCF Done: -1147.22761698 Eh
Zero-point correction 0.370463 Eh
Thermal correction to Energy 0.408094 Eh
Thermal correction to Enthalpy 0.409038 Eh
Thermal correction to Gibbs Free Energy 0.301405 Eh
Sum of electronic and zero-point Energies -1146.857154 Eh
Sum of electronic and thermal Energies -1146.819523 Eh
Sum of electronic and thermal Enthalpies -1146.818579 Eh
Sum of electronic and thermal Free Energies -1146.926212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 3.5153 -6.3889 7.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6364 -125.2609 -113.0758 -7.0440 9.0557 33.6791

JOB |

Energies

Energy Value Units
SCF Done: -1147.22761698 Eh

Energy Value Units
HF -1147.227617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 3.5153 -6.3889 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6364 -125.2610 -113.0758 -7.0440 9.0557 33.6791

JOB |

Energies

Energy Value Units
SCF Done: -1147.22761698 Eh

Energy Value Units
HF -1147.227617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 3.5153 -6.3889 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6364 -125.2610 -113.0758 -7.0440 9.0557 33.6791

JOB |

Energies

Energy Value Units
SCF Done: -1147.26743011 Eh

Energy Value Units
HF -1147.2674301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2484 3.4221 -6.1784 7.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2175 -123.0925 -111.5026 -6.9765 8.8946 32.3674

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