GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496232
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: -535.322888842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7304 -0.9619 2.6038 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289

JOB |

Energies

Energy Value Units
SCF Done: -535.322888842 Eh
Zero-point correction 0.176737 Eh
Thermal correction to Energy 0.193322 Eh
Thermal correction to Enthalpy 0.194266 Eh
Thermal correction to Gibbs Free Energy 0.134544 Eh
Sum of electronic and zero-point Energies -535.146152 Eh
Sum of electronic and thermal Energies -535.129567 Eh
Sum of electronic and thermal Enthalpies -535.128623 Eh
Sum of electronic and thermal Free Energies -535.188345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7304 -0.9619 2.6038 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289

JOB |

Energies

Energy Value Units
SCF Done: -535.322888842 Eh

Energy Value Units
HF -535.3228888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7304 -0.9619 2.6038 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289

JOB |

Energies

Energy Value Units
SCF Done: -535.322888842 Eh

Energy Value Units
HF -535.3228888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7304 -0.9619 2.6038 3.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4491 -39.3323 -58.8205 -0.8771 4.0325 2.1289

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345231391 Eh

Energy Value Units
HF -535.3452314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5985 -0.9035 2.4186 3.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7579 -39.1966 -57.6925 -0.9151 3.8806 1.9880

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