GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496256
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: -535.321925566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4351 4.4682 -0.4091 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686

JOB |

Energies

Energy Value Units
SCF Done: -535.321925566 Eh
Zero-point correction 0.176130 Eh
Thermal correction to Energy 0.193034 Eh
Thermal correction to Enthalpy 0.193978 Eh
Thermal correction to Gibbs Free Energy 0.132637 Eh
Sum of electronic and zero-point Energies -535.145796 Eh
Sum of electronic and thermal Energies -535.128892 Eh
Sum of electronic and thermal Enthalpies -535.127947 Eh
Sum of electronic and thermal Free Energies -535.189288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4351 4.4682 -0.4091 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686

JOB |

Energies

Energy Value Units
SCF Done: -535.321925566 Eh

Energy Value Units
HF -535.3219256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4351 4.4682 -0.4091 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686

JOB |

Energies

Energy Value Units
SCF Done: -535.321925566 Eh

Energy Value Units
HF -535.3219256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4351 4.4682 -0.4091 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0452 -51.1343 -40.9390 -4.7941 -6.6019 -0.4686

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344264898 Eh

Energy Value Units
HF -535.3442649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 4.1989 -0.3588 4.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0136 -50.3309 -40.6572 -4.4699 -6.1816 -0.4662

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