GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496226
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: -535.322790652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 -0.8051 -0.5657 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901

JOB |

Energies

Energy Value Units
SCF Done: -535.322790652 Eh
Zero-point correction 0.176822 Eh
Thermal correction to Energy 0.193354 Eh
Thermal correction to Enthalpy 0.194298 Eh
Thermal correction to Gibbs Free Energy 0.134823 Eh
Sum of electronic and zero-point Energies -535.145969 Eh
Sum of electronic and thermal Energies -535.129437 Eh
Sum of electronic and thermal Enthalpies -535.128493 Eh
Sum of electronic and thermal Free Energies -535.187968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 -0.8051 -0.5657 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901

JOB |

Energies

Energy Value Units
SCF Done: -535.322790652 Eh

Energy Value Units
HF -535.3227907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 -0.8051 -0.5657 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901

JOB |

Energies

Energy Value Units
SCF Done: -535.322790652 Eh

Energy Value Units
HF -535.3227907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7160 -0.8051 -0.5657 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0673 -35.6068 -47.5183 9.0600 5.4796 -7.6901

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345108087 Eh

Energy Value Units
HF -535.3451081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5792 -0.7895 -0.5303 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0779 -35.6276 -47.0394 8.5996 5.1630 -7.3159

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