GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497521
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: -688.661385912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -0.3034 -0.0404 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618

JOB |

Energies

Energy Value Units
SCF Done: -688.661385913 Eh
Zero-point correction 0.239375 Eh
Thermal correction to Energy 0.260536 Eh
Thermal correction to Enthalpy 0.261480 Eh
Thermal correction to Gibbs Free Energy 0.191520 Eh
Sum of electronic and zero-point Energies -688.422011 Eh
Sum of electronic and thermal Energies -688.400850 Eh
Sum of electronic and thermal Enthalpies -688.399906 Eh
Sum of electronic and thermal Free Energies -688.469866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -0.3034 -0.0404 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618

JOB |

Energies

Energy Value Units
SCF Done: -688.661385912 Eh

Energy Value Units
HF -688.6613859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -0.3034 -0.0404 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618

JOB |

Energies

Energy Value Units
SCF Done: -688.661385912 Eh

Energy Value Units
HF -688.6613859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -0.3034 -0.0404 1.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618

JOB |

Energies

Energy Value Units
SCF Done: -688.687536842 Eh

Energy Value Units
HF -688.6875368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -0.3317 -0.0805 1.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3072 -38.3015 -46.8252 -3.8790 3.5003 7.9985

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