GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496360
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: -535.320112939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8169 -0.3595 3.5766 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401

JOB |

Energies

Energy Value Units
SCF Done: -535.320112939 Eh
Zero-point correction 0.175502 Eh
Thermal correction to Energy 0.192698 Eh
Thermal correction to Enthalpy 0.193642 Eh
Thermal correction to Gibbs Free Energy 0.131963 Eh
Sum of electronic and zero-point Energies -535.144611 Eh
Sum of electronic and thermal Energies -535.127415 Eh
Sum of electronic and thermal Enthalpies -535.126471 Eh
Sum of electronic and thermal Free Energies -535.188150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 -0.3595 3.5766 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401

JOB |

Energies

Energy Value Units
SCF Done: -535.320112939 Eh

Energy Value Units
HF -535.3201129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8169 -0.3595 3.5766 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401

JOB |

Energies

Energy Value Units
SCF Done: -535.320112939 Eh

Energy Value Units
HF -535.3201129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8169 -0.3595 3.5766 4.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.342213620 Eh

Energy Value Units
HF -535.3422136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6275 -0.3290 3.3809 4.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8019 -42.1609 -46.3154 -12.4724 -0.9396 -6.1546

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