GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497464
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: -688.661617524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 2.4756 -0.7652 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -688.661617524 Eh
Zero-point correction 0.238969 Eh
Thermal correction to Energy 0.260457 Eh
Thermal correction to Enthalpy 0.261401 Eh
Thermal correction to Gibbs Free Energy 0.190721 Eh
Sum of electronic and zero-point Energies -688.422648 Eh
Sum of electronic and thermal Energies -688.401161 Eh
Sum of electronic and thermal Enthalpies -688.400216 Eh
Sum of electronic and thermal Free Energies -688.470896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 2.4756 -0.7652 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -688.661617524 Eh

Energy Value Units
HF -688.6616175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 2.4756 -0.7652 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -688.661617524 Eh

Energy Value Units
HF -688.6616175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 2.4756 -0.7652 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4901 -25.6257 -57.9475 -1.0628 -0.8964 1.3445

JOB |

Energies

Energy Value Units
SCF Done: -688.688064728 Eh

Energy Value Units
HF -688.6880647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3157 2.2702 -0.7068 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1120 -25.9478 -57.0458 -0.8776 -0.9542 1.2460

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