GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496342
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: -535.322214145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 -1.9574 -0.2687 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1084 -46.6478 -48.9725 -0.6521 -9.9816 -3.4950

JOB |

Energies

Energy Value Units
SCF Done: -535.322214145 Eh
Zero-point correction 0.176327 Eh
Thermal correction to Energy 0.193201 Eh
Thermal correction to Enthalpy 0.194146 Eh
Thermal correction to Gibbs Free Energy 0.133556 Eh
Sum of electronic and zero-point Energies -535.145887 Eh
Sum of electronic and thermal Energies -535.129013 Eh
Sum of electronic and thermal Enthalpies -535.128068 Eh
Sum of electronic and thermal Free Energies -535.188658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 -1.9574 -0.2687 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1084 -46.6478 -48.9725 -0.6521 -9.9816 -3.4950

JOB |

Energies

Energy Value Units
SCF Done: -535.322214145 Eh

Energy Value Units
HF -535.3222141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 -1.9574 -0.2687 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1084 -46.6477 -48.9725 -0.6521 -9.9816 -3.4950

JOB |

Energies

Energy Value Units
SCF Done: -535.322214145 Eh

Energy Value Units
HF -535.3222141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3090 -1.9574 -0.2687 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1084 -46.6477 -48.9725 -0.6521 -9.9816 -3.4950

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.343492692 Eh

Energy Value Units
HF -535.3434927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1327 -1.8278 -0.2497 3.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1780 -46.1998 -48.3070 -0.5908 -9.3467 -3.2953

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