GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496218
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: -535.323358893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8723 -1.1860 0.3553 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802

JOB |

Energies

Energy Value Units
SCF Done: -535.323358893 Eh
Zero-point correction 0.176938 Eh
Thermal correction to Energy 0.193448 Eh
Thermal correction to Enthalpy 0.194392 Eh
Thermal correction to Gibbs Free Energy 0.134860 Eh
Sum of electronic and zero-point Energies -535.146421 Eh
Sum of electronic and thermal Energies -535.129911 Eh
Sum of electronic and thermal Enthalpies -535.128967 Eh
Sum of electronic and thermal Free Energies -535.188499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8723 -1.1860 0.3553 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802

JOB |

Energies

Energy Value Units
SCF Done: -535.323358893 Eh

Energy Value Units
HF -535.3233589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8723 -1.1860 0.3553 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802

JOB |

Energies

Energy Value Units
SCF Done: -535.323358893 Eh

Energy Value Units
HF -535.3233589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8723 -1.1860 0.3553 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4493 -36.9159 -46.3696 -8.7080 -7.4878 -9.0802

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345446825 Eh

Energy Value Units
HF -535.3454468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7559 -1.1513 0.3658 2.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4912 -36.8160 -45.9257 -8.1279 -6.9740 -8.5499

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