GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497478
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: -688.657720896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 1.8220 0.9971 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774

JOB |

Energies

Energy Value Units
SCF Done: -688.657720896 Eh
Zero-point correction 0.235584 Eh
Thermal correction to Energy 0.259308 Eh
Thermal correction to Enthalpy 0.260253 Eh
Thermal correction to Gibbs Free Energy 0.181200 Eh
Sum of electronic and zero-point Energies -688.422137 Eh
Sum of electronic and thermal Energies -688.398412 Eh
Sum of electronic and thermal Enthalpies -688.397468 Eh
Sum of electronic and thermal Free Energies -688.476521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 1.8220 0.9971 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774

JOB |

Energies

Energy Value Units
SCF Done: -688.657720896 Eh

Energy Value Units
HF -688.6577209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 1.8220 0.9971 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774

JOB |

Energies

Energy Value Units
SCF Done: -688.657720896 Eh

Energy Value Units
HF -688.6577209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 1.8220 0.9971 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.7520 -12.6291 -43.4854 -1.4073 -2.6067 1.8774

JOB |

Energies

Energy Value Units
SCF Done: -688.684138550 Eh

Energy Value Units
HF -688.6841385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 1.7702 0.8758 2.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.4244 -13.2956 -43.2512 -1.3847 -2.4006 1.8814

Report data Creative Commons License
This HTML file Creative Commons License