GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496244
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: -535.323021030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 -0.3060 2.6164 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5906 -38.9741 -58.8652 0.3440 -4.0993 0.7586

JOB |

Energies

Energy Value Units
SCF Done: -535.323021030 Eh
Zero-point correction 0.176746 Eh
Thermal correction to Energy 0.193352 Eh
Thermal correction to Enthalpy 0.194296 Eh
Thermal correction to Gibbs Free Energy 0.134425 Eh
Sum of electronic and zero-point Energies -535.146275 Eh
Sum of electronic and thermal Energies -535.129669 Eh
Sum of electronic and thermal Enthalpies -535.128725 Eh
Sum of electronic and thermal Free Energies -535.188596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 -0.3060 2.6164 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5905 -38.9741 -58.8652 0.3440 -4.0993 0.7586

JOB |

Energies

Energy Value Units
SCF Done: -535.323021030 Eh

Energy Value Units
HF -535.323021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 -0.3060 2.6164 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5906 -38.9741 -58.8652 0.3440 -4.0993 0.7586

JOB |

Energies

Energy Value Units
SCF Done: -535.323021030 Eh

Energy Value Units
HF -535.323021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8044 -0.3060 2.6164 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5906 -38.9741 -58.8652 0.3440 -4.0993 0.7586

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.345237606 Eh

Energy Value Units
HF -535.3452376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6647 -0.2921 2.4346 3.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9179 -38.8386 -57.7413 0.3404 -3.9708 0.7694

Report data Creative Commons License
This HTML file Creative Commons License