GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497472
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: -688.662869914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7058 -1.9638 0.9792 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2358 -34.4033 -57.2430 4.5520 4.1960 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -688.662869914 Eh
Zero-point correction 0.239743 Eh
Thermal correction to Energy 0.260804 Eh
Thermal correction to Enthalpy 0.261749 Eh
Thermal correction to Gibbs Free Energy 0.191505 Eh
Sum of electronic and zero-point Energies -688.423127 Eh
Sum of electronic and thermal Energies -688.402066 Eh
Sum of electronic and thermal Enthalpies -688.401121 Eh
Sum of electronic and thermal Free Energies -688.471365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7058 -1.9638 0.9792 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2358 -34.4033 -57.2429 4.5520 4.1960 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -688.662869914 Eh

Energy Value Units
HF -688.6628699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7058 -1.9638 0.9792 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2358 -34.4033 -57.2430 4.5520 4.1960 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -688.662869914 Eh

Energy Value Units
HF -688.6628699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7058 -1.9638 0.9792 2.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.2358 -34.4033 -57.2430 4.5520 4.1960 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -688.689600761 Eh

Energy Value Units
HF -688.6896008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5976 -1.7878 0.8430 2.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1430 -34.3360 -56.0727 4.2739 4.0961 -1.2987

Report data Creative Commons License
This HTML file Creative Commons License