GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497360
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: -688.291431337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 1.6511 0.9574 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -688.291431337 Eh
Zero-point correction 0.229534 Eh
Thermal correction to Energy 0.250037 Eh
Thermal correction to Enthalpy 0.250981 Eh
Thermal correction to Gibbs Free Energy 0.182744 Eh
Sum of electronic and zero-point Energies -688.061897 Eh
Sum of electronic and thermal Energies -688.041394 Eh
Sum of electronic and thermal Enthalpies -688.040450 Eh
Sum of electronic and thermal Free Energies -688.108688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 1.6511 0.9574 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -688.291431337 Eh

Energy Value Units
HF -688.2914313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 1.6511 0.9574 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -688.291431337 Eh

Energy Value Units
HF -688.2914313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4004 1.6511 0.9574 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -688.318720569 Eh

Energy Value Units
HF -688.3187206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3735 1.5437 0.8941 1.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3596 -54.8445 -57.5062 -1.5388 -4.4322 -0.1457

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