GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496290
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: -535.323492294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 -1.7262 1.1705 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435

JOB |

Energies

Energy Value Units
SCF Done: -535.323492294 Eh
Zero-point correction 0.176797 Eh
Thermal correction to Energy 0.193364 Eh
Thermal correction to Enthalpy 0.194309 Eh
Thermal correction to Gibbs Free Energy 0.134796 Eh
Sum of electronic and zero-point Energies -535.146695 Eh
Sum of electronic and thermal Energies -535.130128 Eh
Sum of electronic and thermal Enthalpies -535.129184 Eh
Sum of electronic and thermal Free Energies -535.188697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 -1.7262 1.1705 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435

JOB |

Energies

Energy Value Units
SCF Done: -535.323492294 Eh

Energy Value Units
HF -535.3234923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 -1.7262 1.1705 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435

JOB |

Energies

Energy Value Units
SCF Done: -535.323492294 Eh

Energy Value Units
HF -535.3234923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6714 -1.7262 1.1705 4.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.345316075 Eh

Energy Value Units
HF -535.3453161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4353 -1.6442 1.0781 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3678 -40.6295 -45.5978 10.8224 -2.2618 -6.1735

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