GENERAL INFO

Title: /15H2O/14H2O/water CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496982
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H28O14
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: -1070.74303659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 0.3304 -0.7991 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6288 -91.3027 -88.7186 -1.4281 5.0716 1.8141

JOB |

Energies

Energy Value Units
SCF Done: -1070.74303659 Eh
Zero-point correction 0.345698 Eh
Thermal correction to Energy 0.380852 Eh
Thermal correction to Enthalpy 0.381797 Eh
Thermal correction to Gibbs Free Energy 0.279507 Eh
Sum of electronic and zero-point Energies -1070.397338 Eh
Sum of electronic and thermal Energies -1070.362184 Eh
Sum of electronic and thermal Enthalpies -1070.361240 Eh
Sum of electronic and thermal Free Energies -1070.463530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 0.3304 -0.7991 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6288 -91.3027 -88.7186 -1.4281 5.0716 1.8141

JOB |

Energies

Energy Value Units
SCF Done: -1070.74303659 Eh

Energy Value Units
HF -1070.7430366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 0.3304 -0.7991 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6289 -91.3027 -88.7187 -1.4281 5.0716 1.8141

JOB |

Energies

Energy Value Units
SCF Done: -1070.74303659 Eh

Energy Value Units
HF -1070.7430366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0573 0.3304 -0.7991 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6289 -91.3027 -88.7187 -1.4281 5.0716 1.8141

JOB |

Energies

Energy Value Units
SCF Done: -1070.78037367 Eh

Energy Value Units
HF -1070.7803737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0497 0.3088 -0.7712 1.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0286 -90.3283 -87.8525 -1.3821 4.9553 1.6716

Report data Creative Commons License
This HTML file Creative Commons License