GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496182
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: -535.319727492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -0.0912 1.7598 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787

JOB |

Energies

Energy Value Units
SCF Done: -535.319727492 Eh
Zero-point correction 0.175455 Eh
Thermal correction to Energy 0.192904 Eh
Thermal correction to Enthalpy 0.193848 Eh
Thermal correction to Gibbs Free Energy 0.130329 Eh
Sum of electronic and zero-point Energies -535.144272 Eh
Sum of electronic and thermal Energies -535.126824 Eh
Sum of electronic and thermal Enthalpies -535.125880 Eh
Sum of electronic and thermal Free Energies -535.189399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -0.0912 1.7598 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787

JOB |

Energies

Energy Value Units
SCF Done: -535.319727492 Eh

Energy Value Units
HF -535.3197275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -0.0912 1.7598 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787

JOB |

Energies

Energy Value Units
SCF Done: -535.319727492 Eh

Energy Value Units
HF -535.3197275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -0.0912 1.7598 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.341444255 Eh

Energy Value Units
HF -535.3414443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 -0.0878 1.6484 1.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3190 -37.0658 -48.9948 -0.1754 2.0768 -4.1331

Report data Creative Commons License
This HTML file Creative Commons License