GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497356
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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: -688.291228377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 1.6030 -0.8235 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -688.291228377 Eh
Zero-point correction 0.229436 Eh
Thermal correction to Energy 0.249971 Eh
Thermal correction to Enthalpy 0.250915 Eh
Thermal correction to Gibbs Free Energy 0.182578 Eh
Sum of electronic and zero-point Energies -688.061793 Eh
Sum of electronic and thermal Energies -688.041257 Eh
Sum of electronic and thermal Enthalpies -688.040313 Eh
Sum of electronic and thermal Free Energies -688.108650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 1.6030 -0.8235 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -688.291228377 Eh

Energy Value Units
HF -688.2912284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 1.6030 -0.8235 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -688.291228377 Eh

Energy Value Units
HF -688.2912284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3416 1.6030 -0.8235 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2430 -55.3455 -57.8852 -1.8940 5.2456 0.3071

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.318506145 Eh

Energy Value Units
HF -688.3185061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 1.4993 -0.7418 1.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8113 -54.8608 -57.3415 -1.7148 4.9318 0.2741

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