GENERAL INFO

Title: /9H2O/9Agua-solo/water CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497161
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: -688.329301862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 2.0278 1.3740 4.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606

JOB |

Energies

Energy Value Units
SCF Done: -688.329301862 Eh
Zero-point correction 0.221659 Eh
Thermal correction to Energy 0.244064 Eh
Thermal correction to Enthalpy 0.245008 Eh
Thermal correction to Gibbs Free Energy 0.172197 Eh
Sum of electronic and zero-point Energies -688.107643 Eh
Sum of electronic and thermal Energies -688.085238 Eh
Sum of electronic and thermal Enthalpies -688.084294 Eh
Sum of electronic and thermal Free Energies -688.157104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 2.0278 1.3740 4.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606

JOB |

Energies

Energy Value Units
SCF Done: -688.329301862 Eh

Energy Value Units
HF -688.3293019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 2.0278 1.3740 4.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606

JOB |

Energies

Energy Value Units
SCF Done: -688.329301862 Eh

Energy Value Units
HF -688.3293019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7565 2.0278 1.3740 4.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.353763291 Eh

Energy Value Units
HF -688.3537633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6208 1.9362 1.3470 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9021 -69.7278 -53.9750 -3.1355 11.6070 -10.6244

Report data Creative Commons License
This HTML file Creative Commons License