GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496212
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: -535.323352383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 1.0194 -1.0700 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547

JOB |

Energies

Energy Value Units
SCF Done: -535.323352383 Eh
Zero-point correction 0.176951 Eh
Thermal correction to Energy 0.193424 Eh
Thermal correction to Enthalpy 0.194368 Eh
Thermal correction to Gibbs Free Energy 0.135125 Eh
Sum of electronic and zero-point Energies -535.146402 Eh
Sum of electronic and thermal Energies -535.129928 Eh
Sum of electronic and thermal Enthalpies -535.128984 Eh
Sum of electronic and thermal Free Energies -535.188227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 1.0194 -1.0700 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547

JOB |

Energies

Energy Value Units
SCF Done: -535.323352383 Eh

Energy Value Units
HF -535.3233524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 1.0194 -1.0700 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547

JOB |

Energies

Energy Value Units
SCF Done: -535.323352383 Eh

Energy Value Units
HF -535.3233524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 1.0194 -1.0700 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1372 -44.8502 -54.6882 -7.3296 0.2682 5.5547

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345471930 Eh

Energy Value Units
HF -535.3454719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3002 0.9575 -1.0376 1.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5937 -44.4800 -53.7303 -6.9788 0.3033 5.2708

Report data Creative Commons License
This HTML file Creative Commons License