GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496162
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: -535.326499009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 0.9153 0.1642 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895

JOB |

Energies

Energy Value Units
SCF Done: -535.326499009 Eh
Zero-point correction 0.177192 Eh
Thermal correction to Energy 0.193567 Eh
Thermal correction to Enthalpy 0.194511 Eh
Thermal correction to Gibbs Free Energy 0.135540 Eh
Sum of electronic and zero-point Energies -535.149308 Eh
Sum of electronic and thermal Energies -535.132932 Eh
Sum of electronic and thermal Enthalpies -535.131988 Eh
Sum of electronic and thermal Free Energies -535.190959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 0.9153 0.1642 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895

JOB |

Energies

Energy Value Units
SCF Done: -535.326499009 Eh

Energy Value Units
HF -535.326499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 0.9153 0.1642 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895

JOB |

Energies

Energy Value Units
SCF Done: -535.326499009 Eh

Energy Value Units
HF -535.326499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 0.9153 0.1642 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0002 -35.1967 -49.4028 6.0886 2.5172 4.1895

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.347961314 Eh

Energy Value Units
HF -535.3479613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8220 0.8592 0.1724 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5254 -35.2949 -48.6964 5.7116 2.3033 3.9965

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