GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496296
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: -535.324585106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 0.3851 2.8534 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6888 -37.6648 -58.9060 -0.1813 3.3880 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -535.324585106 Eh
Zero-point correction 0.176927 Eh
Thermal correction to Energy 0.193426 Eh
Thermal correction to Enthalpy 0.194370 Eh
Thermal correction to Gibbs Free Energy 0.134930 Eh
Sum of electronic and zero-point Energies -535.147658 Eh
Sum of electronic and thermal Energies -535.131159 Eh
Sum of electronic and thermal Enthalpies -535.130215 Eh
Sum of electronic and thermal Free Energies -535.189655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 0.3851 2.8534 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6888 -37.6647 -58.9060 -0.1813 3.3880 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -535.324585106 Eh

Energy Value Units
HF -535.3245851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 0.3851 2.8534 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6888 -37.6647 -58.9060 -0.1813 3.3880 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -535.324585106 Eh

Energy Value Units
HF -535.3245851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5131 0.3851 2.8534 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6888 -37.6647 -58.9060 -0.1813 3.3880 -0.0115

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.346322151 Eh

Energy Value Units
HF -535.3463222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3985 0.3669 2.6263 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8834 -37.6652 -57.7510 -0.0896 3.2393 0.0315

Report data Creative Commons License
This HTML file Creative Commons License