GENERAL INFO

Title: /15H2O/14H2O/water CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496922
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: -1070.74675320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -1.0080 0.6799 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2225 -111.6676 -94.2573 -2.3108 11.9469 10.2463

JOB |

Energies

Energy Value Units
SCF Done: -1070.74675320 Eh
Zero-point correction 0.346799 Eh
Thermal correction to Energy 0.381254 Eh
Thermal correction to Enthalpy 0.382198 Eh
Thermal correction to Gibbs Free Energy 0.283018 Eh
Sum of electronic and zero-point Energies -1070.399954 Eh
Sum of electronic and thermal Energies -1070.365499 Eh
Sum of electronic and thermal Enthalpies -1070.364555 Eh
Sum of electronic and thermal Free Energies -1070.463735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -1.0080 0.6799 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2224 -111.6675 -94.2573 -2.3108 11.9469 10.2463

JOB |

Energies

Energy Value Units
SCF Done: -1070.74675320 Eh

Energy Value Units
HF -1070.7467532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -1.0080 0.6799 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2225 -111.6676 -94.2573 -2.3108 11.9469 10.2463

JOB |

Energies

Energy Value Units
SCF Done: -1070.74675320 Eh

Energy Value Units
HF -1070.7467532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 -1.0080 0.6799 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2225 -111.6676 -94.2573 -2.3108 11.9469 10.2463

JOB |

Energies

Energy Value Units
SCF Done: -1070.78386841 Eh

Energy Value Units
HF -1070.7838684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0404 -0.9457 0.6414 1.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9883 -109.8178 -93.1983 -2.2376 11.5591 9.8988

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