GENERAL INFO

Title: /15H2O/14H2O/water CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496910
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
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: -1070.74649513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6210 -1.8172 1.5005 3.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7783 -93.7001 -90.3383 -0.8648 -4.7564 5.4869

JOB |

Energies

Energy Value Units
SCF Done: -1070.74649513 Eh
Zero-point correction 0.346007 Eh
Thermal correction to Energy 0.380764 Eh
Thermal correction to Enthalpy 0.381708 Eh
Thermal correction to Gibbs Free Energy 0.280875 Eh
Sum of electronic and zero-point Energies -1070.400488 Eh
Sum of electronic and thermal Energies -1070.365731 Eh
Sum of electronic and thermal Enthalpies -1070.364787 Eh
Sum of electronic and thermal Free Energies -1070.465620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6210 -1.8172 1.5005 3.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7783 -93.7001 -90.3383 -0.8648 -4.7564 5.4869

JOB |

Energies

Energy Value Units
SCF Done: -1070.74649513 Eh

Energy Value Units
HF -1070.7464951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6210 -1.8172 1.5005 3.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7783 -93.7001 -90.3383 -0.8648 -4.7564 5.4869

JOB |

Energies

Energy Value Units
SCF Done: -1070.74649513 Eh

Energy Value Units
HF -1070.7464951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6210 -1.8172 1.5005 3.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7783 -93.7001 -90.3383 -0.8648 -4.7564 5.4869

JOB |

Energies

Energy Value Units
SCF Done: -1070.78330344 Eh

Energy Value Units
HF -1070.7833034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5610 -1.7623 1.4284 3.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4064 -92.5999 -89.2765 -0.8171 -4.4583 5.2158

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