GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497597
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

JOB |

Energies

Energy Value Units
SCF Done: -688.661255870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 0.4803 -2.7946 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -688.661255870 Eh
Zero-point correction 0.238598 Eh
Thermal correction to Energy 0.260624 Eh
Thermal correction to Enthalpy 0.261568 Eh
Thermal correction to Gibbs Free Energy 0.188246 Eh
Sum of electronic and zero-point Energies -688.422658 Eh
Sum of electronic and thermal Energies -688.400632 Eh
Sum of electronic and thermal Enthalpies -688.399688 Eh
Sum of electronic and thermal Free Energies -688.473010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 0.4803 -2.7946 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -688.661255870 Eh

Energy Value Units
HF -688.6612559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 0.4803 -2.7946 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -688.661255870 Eh

Energy Value Units
HF -688.6612559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9090 0.4803 -2.7946 4.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -688.688016258 Eh

Energy Value Units
HF -688.6880163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7270 0.3296 -2.5985 3.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.2582 -26.8181 -45.4877 -0.2505 -6.6485 2.0581

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