GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496348
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: -535.320923074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 2.8218 -3.0622 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9089 -41.1190 -46.9034 3.3016 5.0468 -3.8617

JOB |

Energies

Energy Value Units
SCF Done: -535.320923074 Eh
Zero-point correction 0.175908 Eh
Thermal correction to Energy 0.192948 Eh
Thermal correction to Enthalpy 0.193892 Eh
Thermal correction to Gibbs Free Energy 0.132325 Eh
Sum of electronic and zero-point Energies -535.145015 Eh
Sum of electronic and thermal Energies -535.127975 Eh
Sum of electronic and thermal Enthalpies -535.127031 Eh
Sum of electronic and thermal Free Energies -535.188598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 2.8218 -3.0622 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9089 -41.1190 -46.9034 3.3016 5.0468 -3.8617

JOB |

Energies

Energy Value Units
SCF Done: -535.320923074 Eh

Energy Value Units
HF -535.3209231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 2.8218 -3.0622 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9090 -41.1190 -46.9034 3.3016 5.0468 -3.8617

JOB |

Energies

Energy Value Units
SCF Done: -535.320923074 Eh

Energy Value Units
HF -535.3209231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 2.8218 -3.0622 4.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9090 -41.1190 -46.9034 3.3016 5.0468 -3.8617

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.343054050 Eh

Energy Value Units
HF -535.343054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4497 2.6775 -2.8491 3.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5737 -40.8994 -46.3964 3.1717 4.6653 -3.6696

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