GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF75
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496340
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: -535.321325275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 5.9114 -2.0036 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250

JOB |

Energies

Energy Value Units
SCF Done: -535.321325275 Eh
Zero-point correction 0.176326 Eh
Thermal correction to Energy 0.193146 Eh
Thermal correction to Enthalpy 0.194090 Eh
Thermal correction to Gibbs Free Energy 0.133986 Eh
Sum of electronic and zero-point Energies -535.144999 Eh
Sum of electronic and thermal Energies -535.128180 Eh
Sum of electronic and thermal Enthalpies -535.127235 Eh
Sum of electronic and thermal Free Energies -535.187339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 5.9114 -2.0036 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250

JOB |

Energies

Energy Value Units
SCF Done: -535.321325275 Eh

Energy Value Units
HF -535.3213253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 5.9114 -2.0036 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250

JOB |

Energies

Energy Value Units
SCF Done: -535.321325275 Eh

Energy Value Units
HF -535.3213253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2732 5.9114 -2.0036 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9665 -44.5895 -50.3968 1.5543 -6.0871 -2.4250

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.343218224 Eh

Energy Value Units
HF -535.3432182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1142 5.5482 -1.8799 6.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9642 -44.1486 -49.7010 1.6238 -5.7689 -2.3776

Report data Creative Commons License
This HTML file Creative Commons License