GENERAL INFO

Title: /15H2O/14H2O/water CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496964
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: -1070.74653510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2498 -1.7032 -2.2313 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5576 -92.5566 -90.5278 0.9885 6.6263 -8.0462

JOB |

Energies

Energy Value Units
SCF Done: -1070.74653510 Eh
Zero-point correction 0.346250 Eh
Thermal correction to Energy 0.380896 Eh
Thermal correction to Enthalpy 0.381840 Eh
Thermal correction to Gibbs Free Energy 0.281287 Eh
Sum of electronic and zero-point Energies -1070.400285 Eh
Sum of electronic and thermal Energies -1070.365639 Eh
Sum of electronic and thermal Enthalpies -1070.364695 Eh
Sum of electronic and thermal Free Energies -1070.465248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2498 -1.7032 -2.2313 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5575 -92.5566 -90.5278 0.9885 6.6263 -8.0462

JOB |

Energies

Energy Value Units
SCF Done: -1070.74653510 Eh

Energy Value Units
HF -1070.7465351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2498 -1.7032 -2.2313 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5576 -92.5566 -90.5279 0.9885 6.6263 -8.0462

JOB |

Energies

Energy Value Units
SCF Done: -1070.74653510 Eh

Energy Value Units
HF -1070.7465351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2498 -1.7032 -2.2313 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5576 -92.5566 -90.5279 0.9885 6.6263 -8.0462

JOB |

Energies

Energy Value Units
SCF Done: -1070.78335047 Eh

Energy Value Units
HF -1070.7833505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1566 -1.6532 -2.1124 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0120 -91.5000 -89.4464 0.9471 6.4043 -7.7097

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