GENERAL INFO

Title: /15H2O/14H2O/water CONF256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496926
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: -1070.74299399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 -6.3573 -3.5308 8.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377

JOB |

Energies

Energy Value Units
SCF Done: -1070.74299399 Eh
Zero-point correction 0.346015 Eh
Thermal correction to Energy 0.381063 Eh
Thermal correction to Enthalpy 0.382007 Eh
Thermal correction to Gibbs Free Energy 0.279991 Eh
Sum of electronic and zero-point Energies -1070.396979 Eh
Sum of electronic and thermal Energies -1070.361931 Eh
Sum of electronic and thermal Enthalpies -1070.360987 Eh
Sum of electronic and thermal Free Energies -1070.463003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 -6.3573 -3.5308 8.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377

JOB |

Energies

Energy Value Units
SCF Done: -1070.74299399 Eh

Energy Value Units
HF -1070.742994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 -6.3573 -3.5309 8.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377

JOB |

Energies

Energy Value Units
SCF Done: -1070.74299399 Eh

Energy Value Units
HF -1070.742994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 -6.3573 -3.5309 8.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1608 -83.9619 -114.4928 5.1881 0.5965 -3.8377

JOB |

Energies

Energy Value Units
SCF Done: -1070.78082928 Eh

Energy Value Units
HF -1070.7808293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8553 -6.1657 -3.4208 8.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5611 -83.4575 -112.6933 4.9404 0.6133 -3.6529

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