GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496306
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: -535.321927237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3745 -0.0993 0.9022 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680

JOB |

Energies

Energy Value Units
SCF Done: -535.321927237 Eh
Zero-point correction 0.176075 Eh
Thermal correction to Energy 0.193001 Eh
Thermal correction to Enthalpy 0.193945 Eh
Thermal correction to Gibbs Free Energy 0.132612 Eh
Sum of electronic and zero-point Energies -535.145852 Eh
Sum of electronic and thermal Energies -535.128926 Eh
Sum of electronic and thermal Enthalpies -535.127982 Eh
Sum of electronic and thermal Free Energies -535.189315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3745 -0.0993 0.9022 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680

JOB |

Energies

Energy Value Units
SCF Done: -535.321927237 Eh

Energy Value Units
HF -535.3219272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3745 -0.0993 0.9022 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680

JOB |

Energies

Energy Value Units
SCF Done: -535.321927237 Eh

Energy Value Units
HF -535.3219272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3745 -0.0993 0.9022 4.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7349 -41.6037 -47.7810 2.3481 0.3364 8.0680

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344289914 Eh

Energy Value Units
HF -535.3442899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1295 -0.0981 0.8475 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5931 -41.3230 -47.2675 2.1683 0.3310 7.6604

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