GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497595
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: -688.664478354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 0.6279 0.6043 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174

JOB |

Energies

Energy Value Units
SCF Done: -688.664478354 Eh
Zero-point correction 0.240134 Eh
Thermal correction to Energy 0.260534 Eh
Thermal correction to Enthalpy 0.261478 Eh
Thermal correction to Gibbs Free Energy 0.193837 Eh
Sum of electronic and zero-point Energies -688.424345 Eh
Sum of electronic and thermal Energies -688.403944 Eh
Sum of electronic and thermal Enthalpies -688.403000 Eh
Sum of electronic and thermal Free Energies -688.470642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 0.6279 0.6043 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174

JOB |

Energies

Energy Value Units
SCF Done: -688.664478354 Eh

Energy Value Units
HF -688.6644784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 0.6279 0.6043 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174

JOB |

Energies

Energy Value Units
SCF Done: -688.664478354 Eh

Energy Value Units
HF -688.6644784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 0.6279 0.6043 1.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1724 -49.2555 -25.3598 8.8019 -3.2630 2.5174

JOB |

Energies

Energy Value Units
SCF Done: -688.690882434 Eh

Energy Value Units
HF -688.6908824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6675 0.5275 0.5600 1.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6196 -48.4427 -25.6947 8.4674 -3.0426 2.4042

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