GENERAL INFO

Title: /7H2O/7H2O-solo/water CONF152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496042
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -535.358148053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4915 1.6829 -1.1323 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410

JOB |

Energies

Energy Value Units
SCF Done: -535.358148053 Eh
Zero-point correction 0.170278 Eh
Thermal correction to Energy 0.188462 Eh
Thermal correction to Enthalpy 0.189406 Eh
Thermal correction to Gibbs Free Energy 0.124484 Eh
Sum of electronic and zero-point Energies -535.187870 Eh
Sum of electronic and thermal Energies -535.169686 Eh
Sum of electronic and thermal Enthalpies -535.168742 Eh
Sum of electronic and thermal Free Energies -535.233664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4915 1.6829 -1.1323 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410

JOB |

Energies

Energy Value Units
SCF Done: -535.358148053 Eh

Energy Value Units
HF -535.3581481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4915 1.6829 -1.1323 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410

JOB |

Energies

Energy Value Units
SCF Done: -535.358148053 Eh

Energy Value Units
HF -535.3581481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4915 1.6829 -1.1323 2.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9169 -63.5472 -36.1349 -1.2304 7.2479 0.2410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.377297771 Eh

Energy Value Units
HF -535.3772978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4455 1.6395 -1.0831 2.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5342 -62.2837 -36.0410 -1.1085 6.9521 0.1183

Report data Creative Commons License
This HTML file Creative Commons License