GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496170
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: -535.320401738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 -2.6965 -1.7740 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752

JOB |

Energies

Energy Value Units
SCF Done: -535.320401738 Eh
Zero-point correction 0.176093 Eh
Thermal correction to Energy 0.193160 Eh
Thermal correction to Enthalpy 0.194104 Eh
Thermal correction to Gibbs Free Energy 0.132809 Eh
Sum of electronic and zero-point Energies -535.144308 Eh
Sum of electronic and thermal Energies -535.127242 Eh
Sum of electronic and thermal Enthalpies -535.126297 Eh
Sum of electronic and thermal Free Energies -535.187593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 -2.6965 -1.7740 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752

JOB |

Energies

Energy Value Units
SCF Done: -535.320401738 Eh

Energy Value Units
HF -535.3204017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 -2.6965 -1.7740 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752

JOB |

Energies

Energy Value Units
SCF Done: -535.320401738 Eh

Energy Value Units
HF -535.3204017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0545 -2.6965 -1.7740 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2121 -49.5530 -46.4027 -0.8722 -5.3670 -11.6752

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.341970359 Eh

Energy Value Units
HF -535.3419704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8763 -2.5379 -1.6233 4.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2592 -48.8604 -45.8984 -0.7843 -4.9922 -10.9362

Report data Creative Commons License
This HTML file Creative Commons License