GENERAL INFO

Title: /15H2O/15-agua/water CONF142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496732
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30O15
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1147.22749075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9368 4.1308 2.0499 7.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334

JOB |

Energies

Energy Value Units
SCF Done: -1147.22749075 Eh
Zero-point correction 0.370451 Eh
Thermal correction to Energy 0.408103 Eh
Thermal correction to Enthalpy 0.409047 Eh
Thermal correction to Gibbs Free Energy 0.301694 Eh
Sum of electronic and zero-point Energies -1146.857040 Eh
Sum of electronic and thermal Energies -1146.819388 Eh
Sum of electronic and thermal Enthalpies -1146.818443 Eh
Sum of electronic and thermal Free Energies -1146.925797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9368 4.1308 2.0499 7.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334

JOB |

Energies

Energy Value Units
SCF Done: -1147.22749075 Eh

Energy Value Units
HF -1147.2274907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9368 4.1308 2.0499 7.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334

JOB |

Energies

Energy Value Units
SCF Done: -1147.22749075 Eh

Energy Value Units
HF -1147.2274907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9368 4.1308 2.0499 7.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6050 -108.5576 -84.5595 -3.9355 13.4439 16.2334

JOB |

Energies

Energy Value Units
SCF Done: -1147.26742933 Eh

Energy Value Units
HF -1147.2674293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8239 3.8989 1.9810 7.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7658 -107.1553 -83.8442 -3.7377 13.2046 15.6614

Report data Creative Commons License
This HTML file Creative Commons License