GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496266
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: -535.322337154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 0.6583 -0.0880 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -535.322337154 Eh
Zero-point correction 0.176254 Eh
Thermal correction to Energy 0.193151 Eh
Thermal correction to Enthalpy 0.194096 Eh
Thermal correction to Gibbs Free Energy 0.132780 Eh
Sum of electronic and zero-point Energies -535.146083 Eh
Sum of electronic and thermal Energies -535.129186 Eh
Sum of electronic and thermal Enthalpies -535.128242 Eh
Sum of electronic and thermal Free Energies -535.189557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 0.6583 -0.0880 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -535.322337154 Eh

Energy Value Units
HF -535.3223372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 0.6583 -0.0880 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -535.322337154 Eh

Energy Value Units
HF -535.3223372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 0.6583 -0.0880 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344465980 Eh

Energy Value Units
HF -535.344466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 0.5963 -0.0903 0.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5128 -33.6232 -53.8246 -2.9436 -0.0704 0.0113

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