GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497611
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: -688.661619475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 2.6763 -2.4428 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822

JOB |

Energies

Energy Value Units
SCF Done: -688.661619475 Eh
Zero-point correction 0.239632 Eh
Thermal correction to Energy 0.261040 Eh
Thermal correction to Enthalpy 0.261984 Eh
Thermal correction to Gibbs Free Energy 0.191684 Eh
Sum of electronic and zero-point Energies -688.421987 Eh
Sum of electronic and thermal Energies -688.400579 Eh
Sum of electronic and thermal Enthalpies -688.399635 Eh
Sum of electronic and thermal Free Energies -688.469935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 2.6763 -2.4428 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822

JOB |

Energies

Energy Value Units
SCF Done: -688.661619475 Eh

Energy Value Units
HF -688.6616195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 2.6763 -2.4428 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822

JOB |

Energies

Energy Value Units
SCF Done: -688.661619475 Eh

Energy Value Units
HF -688.6616195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 2.6763 -2.4428 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822

JOB |

Energies

Energy Value Units
SCF Done: -688.688275221 Eh

Energy Value Units
HF -688.6882752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 2.4539 -2.2164 3.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6501 -31.4738 -52.2872 0.7035 -3.1739 0.9768

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