GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496294
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: -535.322195103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5202 -0.7383 1.7917 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4092

JOB |

Energies

Energy Value Units
SCF Done: -535.322195103 Eh
Zero-point correction 0.176573 Eh
Thermal correction to Energy 0.193248 Eh
Thermal correction to Enthalpy 0.194192 Eh
Thermal correction to Gibbs Free Energy 0.134114 Eh
Sum of electronic and zero-point Energies -535.145622 Eh
Sum of electronic and thermal Energies -535.128947 Eh
Sum of electronic and thermal Enthalpies -535.128003 Eh
Sum of electronic and thermal Free Energies -535.188081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5202 -0.7383 1.7917 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4092

JOB |

Energies

Energy Value Units
SCF Done: -535.322195103 Eh

Energy Value Units
HF -535.3221951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5202 -0.7383 1.7917 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4093

JOB |

Energies

Energy Value Units
SCF Done: -535.322195103 Eh

Energy Value Units
HF -535.3221951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5202 -0.7383 1.7917 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0254 -43.0225 -47.5009 11.2443 -1.8507 -6.4093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.344430294 Eh

Energy Value Units
HF -535.3444303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3126 -0.7152 1.6592 3.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7657 -42.6574 -46.9725 10.6295 -1.7366 -6.0628

Report data Creative Commons License
This HTML file Creative Commons License