GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496344
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: -535.321887493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3552 -1.6140 -1.7179 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930

JOB |

Energies

Energy Value Units
SCF Done: -535.321887493 Eh
Zero-point correction 0.176268 Eh
Thermal correction to Energy 0.193185 Eh
Thermal correction to Enthalpy 0.194129 Eh
Thermal correction to Gibbs Free Energy 0.133398 Eh
Sum of electronic and zero-point Energies -535.145620 Eh
Sum of electronic and thermal Energies -535.128702 Eh
Sum of electronic and thermal Enthalpies -535.127758 Eh
Sum of electronic and thermal Free Energies -535.188489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3552 -1.6140 -1.7179 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930

JOB |

Energies

Energy Value Units
SCF Done: -535.321887493 Eh

Energy Value Units
HF -535.3218875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3552 -1.6140 -1.7179 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930

JOB |

Energies

Energy Value Units
SCF Done: -535.321887493 Eh

Energy Value Units
HF -535.3218875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3552 -1.6140 -1.7179 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6434 -46.3565 -47.8782 -1.0307 -6.6615 -9.3930

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.343173911 Eh

Energy Value Units
HF -535.3431739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1765 -1.5132 -1.5911 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5995 -45.9369 -47.2803 -0.9436 -6.2640 -8.8507

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