GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496228
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: -535.323236334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1203 -1.9137 0.9581 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953

JOB |

Energies

Energy Value Units
SCF Done: -535.323236334 Eh
Zero-point correction 0.176388 Eh
Thermal correction to Energy 0.193166 Eh
Thermal correction to Enthalpy 0.194110 Eh
Thermal correction to Gibbs Free Energy 0.133894 Eh
Sum of electronic and zero-point Energies -535.146849 Eh
Sum of electronic and thermal Energies -535.130070 Eh
Sum of electronic and thermal Enthalpies -535.129126 Eh
Sum of electronic and thermal Free Energies -535.189343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1203 -1.9137 0.9581 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953

JOB |

Energies

Energy Value Units
SCF Done: -535.323236334 Eh

Energy Value Units
HF -535.3232363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1203 -1.9137 0.9581 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953

JOB |

Energies

Energy Value Units
SCF Done: -535.323236334 Eh

Energy Value Units
HF -535.3232363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1203 -1.9137 0.9581 4.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344839880 Eh

Energy Value Units
HF -535.3448399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8898 -1.8042 0.9161 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7490 -53.8819 -38.2702 -2.3914 7.1022 7.2519

Report data Creative Commons License
This HTML file Creative Commons License