GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496286
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: -535.322054974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9338 3.0906 -1.4788 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679

JOB |

Energies

Energy Value Units
SCF Done: -535.322054974 Eh
Zero-point correction 0.176769 Eh
Thermal correction to Energy 0.193372 Eh
Thermal correction to Enthalpy 0.194316 Eh
Thermal correction to Gibbs Free Energy 0.134500 Eh
Sum of electronic and zero-point Energies -535.145286 Eh
Sum of electronic and thermal Energies -535.128683 Eh
Sum of electronic and thermal Enthalpies -535.127739 Eh
Sum of electronic and thermal Free Energies -535.187555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9338 3.0906 -1.4788 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679

JOB |

Energies

Energy Value Units
SCF Done: -535.322054974 Eh

Energy Value Units
HF -535.322055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9338 3.0906 -1.4788 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679

JOB |

Energies

Energy Value Units
SCF Done: -535.322054974 Eh

Energy Value Units
HF -535.322055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9338 3.0906 -1.4788 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9364 -31.8994 -51.3581 -4.0665 -0.6352 -2.8679

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -535.344434089 Eh

Energy Value Units
HF -535.3444341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7218 2.8837 -1.3592 4.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9227 -32.0373 -50.6756 -3.7075 -0.5440 -2.7010

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