GENERAL INFO

Title: /15H2O/14H2O/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496868
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: -1070.69584584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 2.1151 -0.6566 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1304 -92.4277 -89.8580 2.4480 2.4737 -1.2163

JOB |

Energies

Energy Value Units
SCF Done: -1070.69584584 Eh
Zero-point correction 0.359979 Eh
Thermal correction to Energy 0.391700 Eh
Thermal correction to Enthalpy 0.392645 Eh
Thermal correction to Gibbs Free Energy 0.299786 Eh
Sum of electronic and zero-point Energies -1070.335867 Eh
Sum of electronic and thermal Energies -1070.304145 Eh
Sum of electronic and thermal Enthalpies -1070.303201 Eh
Sum of electronic and thermal Free Energies -1070.396060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 2.1151 -0.6566 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1305 -92.4277 -89.8580 2.4480 2.4737 -1.2163

JOB |

Energies

Energy Value Units
SCF Done: -1070.69584584 Eh

Energy Value Units
HF -1070.6958458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 2.1151 -0.6566 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1304 -92.4277 -89.8580 2.4480 2.4737 -1.2163

JOB |

Energies

Energy Value Units
SCF Done: -1070.69584584 Eh

Energy Value Units
HF -1070.6958458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 2.1151 -0.6566 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1304 -92.4277 -89.8580 2.4480 2.4737 -1.2163

JOB |

Energies

Energy Value Units
SCF Done: -1070.73683480 Eh

Energy Value Units
HF -1070.7368348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9763 2.0085 -0.5976 2.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7404 -91.3864 -89.0773 2.3994 2.2858 -1.1039

Report data Creative Commons License
This HTML file Creative Commons License