GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/water CONF204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497405
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -688.764076874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 0.3226 2.7202 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8120 -9.0506 -59.4151 5.0852 11.0159 6.7940

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Energies

Energy Value Units
SCF Done: -688.764076874 Eh
Zero-point correction 0.231105 Eh
Thermal correction to Energy 0.254739 Eh
Thermal correction to Enthalpy 0.255683 Eh
Thermal correction to Gibbs Free Energy 0.177434 Eh
Sum of electronic and zero-point Energies -688.532972 Eh
Sum of electronic and thermal Energies -688.509338 Eh
Sum of electronic and thermal Enthalpies -688.508394 Eh
Sum of electronic and thermal Free Energies -688.586643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 0.3226 2.7202 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8119 -9.0506 -59.4151 5.0852 11.0159 6.7939

JOB |

Energies

Energy Value Units
SCF Done: -688.764076874 Eh

Energy Value Units
HF -688.7640769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 0.3226 2.7202 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8120 -9.0506 -59.4151 5.0852 11.0159 6.7940

JOB |

Energies

Energy Value Units
SCF Done: -688.764076874 Eh

Energy Value Units
HF -688.7640769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 0.3226 2.7202 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8120 -9.0506 -59.4151 5.0852 11.0159 6.7940

JOB |

Energies

Energy Value Units
SCF Done: -688.788546994 Eh

Energy Value Units
HF -688.788547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 0.2033 2.5406 2.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9849 -9.7028 -58.4927 4.8071 10.5217 6.6148

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