GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497266
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: -688.287430035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7891 0.0181 -1.0154 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700

JOB |

Energies

Energy Value Units
SCF Done: -688.287430035 Eh
Zero-point correction 0.229215 Eh
Thermal correction to Energy 0.250140 Eh
Thermal correction to Enthalpy 0.251084 Eh
Thermal correction to Gibbs Free Energy 0.181762 Eh
Sum of electronic and zero-point Energies -688.058215 Eh
Sum of electronic and thermal Energies -688.037290 Eh
Sum of electronic and thermal Enthalpies -688.036346 Eh
Sum of electronic and thermal Free Energies -688.105668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7891 0.0181 -1.0154 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700

JOB |

Energies

Energy Value Units
SCF Done: -688.287430035 Eh

Energy Value Units
HF -688.28743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7891 0.0181 -1.0154 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700

JOB |

Energies

Energy Value Units
SCF Done: -688.287430035 Eh

Energy Value Units
HF -688.28743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7891 0.0181 -1.0154 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.315106796 Eh

Energy Value Units
HF -688.3151068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6121 0.0186 -0.9020 2.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0800 -55.2139 -56.8106 -3.1963 -1.4729 2.0080

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