GENERAL INFO

Title: /15H2O/14H2O/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496874
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: -1070.69555319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 -1.4846 0.6471 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2348 -83.4255 -92.6121 -1.7451 -3.1451 0.5500

JOB |

Energies

Energy Value Units
SCF Done: -1070.69555319 Eh
Zero-point correction 0.359765 Eh
Thermal correction to Energy 0.391542 Eh
Thermal correction to Enthalpy 0.392486 Eh
Thermal correction to Gibbs Free Energy 0.299585 Eh
Sum of electronic and zero-point Energies -1070.335788 Eh
Sum of electronic and thermal Energies -1070.304011 Eh
Sum of electronic and thermal Enthalpies -1070.303067 Eh
Sum of electronic and thermal Free Energies -1070.395968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 -1.4846 0.6471 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2348 -83.4255 -92.6121 -1.7451 -3.1451 0.5500

JOB |

Energies

Energy Value Units
SCF Done: -1070.69555319 Eh

Energy Value Units
HF -1070.6955532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 -1.4846 0.6471 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2348 -83.4255 -92.6121 -1.7451 -3.1451 0.5500

JOB |

Energies

Energy Value Units
SCF Done: -1070.69555319 Eh

Energy Value Units
HF -1070.6955532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 -1.4846 0.6471 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2348 -83.4255 -92.6121 -1.7451 -3.1451 0.5500

JOB |

Energies

Energy Value Units
SCF Done: -1070.73669100 Eh

Energy Value Units
HF -1070.736691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3580 -1.4006 0.5907 2.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0779 -82.9462 -91.7279 -1.6188 -2.8674 0.4310

Report data Creative Commons License
This HTML file Creative Commons License