GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496278
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: -535.324792429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2534 1.3575 -0.8061 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613

JOB |

Energies

Energy Value Units
SCF Done: -535.324792429 Eh
Zero-point correction 0.177061 Eh
Thermal correction to Energy 0.193488 Eh
Thermal correction to Enthalpy 0.194432 Eh
Thermal correction to Gibbs Free Energy 0.135251 Eh
Sum of electronic and zero-point Energies -535.147731 Eh
Sum of electronic and thermal Energies -535.131305 Eh
Sum of electronic and thermal Enthalpies -535.130360 Eh
Sum of electronic and thermal Free Energies -535.189541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2534 1.3575 -0.8061 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613

JOB |

Energies

Energy Value Units
SCF Done: -535.324792429 Eh

Energy Value Units
HF -535.3247924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2534 1.3576 -0.8061 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613

JOB |

Energies

Energy Value Units
SCF Done: -535.324792429 Eh

Energy Value Units
HF -535.3247924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2534 1.3576 -0.8061 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0600 -44.4404 -55.2575 -7.9583 -0.8703 5.6613

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -535.346502061 Eh

Energy Value Units
HF -535.3465021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1800 1.2753 -0.7817 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5416 -44.0001 -54.3179 -7.4361 -0.7764 5.4273

Report data Creative Commons License
This HTML file Creative Commons License