GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497358
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: -688.291450947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 1.5420 0.7194 1.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222

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Energies

Energy Value Units
SCF Done: -688.291450947 Eh
Zero-point correction 0.229418 Eh
Thermal correction to Energy 0.249969 Eh
Thermal correction to Enthalpy 0.250913 Eh
Thermal correction to Gibbs Free Energy 0.182616 Eh
Sum of electronic and zero-point Energies -688.062033 Eh
Sum of electronic and thermal Energies -688.041482 Eh
Sum of electronic and thermal Enthalpies -688.040538 Eh
Sum of electronic and thermal Free Energies -688.108835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 1.5420 0.7194 1.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222

JOB |

Energies

Energy Value Units
SCF Done: -688.291450947 Eh

Energy Value Units
HF -688.2914509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 1.5419 0.7194 1.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222

JOB |

Energies

Energy Value Units
SCF Done: -688.291450947 Eh

Energy Value Units
HF -688.2914509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 1.5419 0.7194 1.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1941 -54.9768 -59.4230 1.4711 6.2618 -0.1222

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -688.318643960 Eh

Energy Value Units
HF -688.318644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5405 1.4452 0.6545 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8937 -54.5055 -58.8067 1.3189 5.9265 -0.1162

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