GENERAL INFO

Title: /15H2O/14H2O/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496866
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

JOB |

Energies

Energy Value Units
SCF Done: -1070.69654653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 -0.7074 0.8493 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237

JOB |

Energies

Energy Value Units
SCF Done: -1070.69654653 Eh
Zero-point correction 0.359660 Eh
Thermal correction to Energy 0.391540 Eh
Thermal correction to Enthalpy 0.392484 Eh
Thermal correction to Gibbs Free Energy 0.299295 Eh
Sum of electronic and zero-point Energies -1070.336887 Eh
Sum of electronic and thermal Energies -1070.305007 Eh
Sum of electronic and thermal Enthalpies -1070.304062 Eh
Sum of electronic and thermal Free Energies -1070.397252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 -0.7074 0.8493 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237

JOB |

Energies

Energy Value Units
SCF Done: -1070.69654653 Eh

Energy Value Units
HF -1070.6965465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 -0.7074 0.8493 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237

JOB |

Energies

Energy Value Units
SCF Done: -1070.69654653 Eh

Energy Value Units
HF -1070.6965465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5519 -0.7074 0.8493 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0292 -86.2698 -87.5926 -2.3522 -1.9871 2.7237

JOB |

Energies

Energy Value Units
SCF Done: -1070.73675734 Eh

Energy Value Units
HF -1070.7367573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5056 -0.6771 0.7949 1.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1151 -85.6418 -86.8439 -2.1981 -1.7756 2.5220

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