GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496270
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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: -535.322185391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 0.9069 0.0045 1.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2927 -34.7224 -53.4509 -4.0267 -2.0805 1.5743

JOB |

Energies

Energy Value Units
SCF Done: -535.322185391 Eh
Zero-point correction 0.176079 Eh
Thermal correction to Energy 0.193072 Eh
Thermal correction to Enthalpy 0.194016 Eh
Thermal correction to Gibbs Free Energy 0.132458 Eh
Sum of electronic and zero-point Energies -535.146106 Eh
Sum of electronic and thermal Energies -535.129113 Eh
Sum of electronic and thermal Enthalpies -535.128169 Eh
Sum of electronic and thermal Free Energies -535.189728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 0.9069 0.0045 1.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2927 -34.7224 -53.4508 -4.0267 -2.0805 1.5743

JOB |

Energies

Energy Value Units
SCF Done: -535.322185391 Eh

Energy Value Units
HF -535.3221854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 0.9069 0.0045 1.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2927 -34.7224 -53.4509 -4.0267 -2.0805 1.5743

JOB |

Energies

Energy Value Units
SCF Done: -535.322185391 Eh

Energy Value Units
HF -535.3221854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 0.9069 0.0045 1.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2927 -34.7224 -53.4509 -4.0267 -2.0805 1.5743

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -535.344131872 Eh

Energy Value Units
HF -535.3441319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6407 0.8210 -0.0182 1.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9340 -34.7579 -52.6601 -3.8124 -1.9110 1.4607

Report data Creative Commons License
This HTML file Creative Commons License