GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497354
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

JOB |

Energies

Energy Value Units
SCF Done: -688.291434756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 1.6636 -0.9942 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758

JOB |

Energies

Energy Value Units
SCF Done: -688.291434756 Eh
Zero-point correction 0.229488 Eh
Thermal correction to Energy 0.250017 Eh
Thermal correction to Enthalpy 0.250961 Eh
Thermal correction to Gibbs Free Energy 0.182718 Eh
Sum of electronic and zero-point Energies -688.061947 Eh
Sum of electronic and thermal Energies -688.041418 Eh
Sum of electronic and thermal Enthalpies -688.040474 Eh
Sum of electronic and thermal Free Energies -688.108717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 1.6636 -0.9942 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758

JOB |

Energies

Energy Value Units
SCF Done: -688.291434756 Eh

Energy Value Units
HF -688.2914348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 1.6636 -0.9942 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758

JOB |

Energies

Energy Value Units
SCF Done: -688.291434756 Eh

Energy Value Units
HF -688.2914348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 1.6636 -0.9942 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.318748463 Eh

Energy Value Units
HF -688.3187485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0958 1.5571 -0.9190 1.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1163 -55.0748 -56.4981 -1.6829 2.9825 0.3338

Report data Creative Commons License
This HTML file Creative Commons License