GENERAL INFO

Title: /15H2O/14H2O/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496864
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

JOB |

Energies

Energy Value Units
SCF Done: -1070.69264220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 0.5421 1.8007 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307

JOB |

Energies

Energy Value Units
SCF Done: -1070.69264220 Eh
Zero-point correction 0.359109 Eh
Thermal correction to Energy 0.391499 Eh
Thermal correction to Enthalpy 0.392443 Eh
Thermal correction to Gibbs Free Energy 0.297873 Eh
Sum of electronic and zero-point Energies -1070.333534 Eh
Sum of electronic and thermal Energies -1070.301143 Eh
Sum of electronic and thermal Enthalpies -1070.300199 Eh
Sum of electronic and thermal Free Energies -1070.394770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 0.5421 1.8007 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307

JOB |

Energies

Energy Value Units
SCF Done: -1070.69264220 Eh

Energy Value Units
HF -1070.6926422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 0.5421 1.8007 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307

JOB |

Energies

Energy Value Units
SCF Done: -1070.69264220 Eh

Energy Value Units
HF -1070.6926422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 0.5421 1.8007 1.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6133 -83.5491 -96.9843 -4.8051 -5.1343 2.0307

JOB |

Energies

Energy Value Units
SCF Done: -1070.73292333 Eh

Energy Value Units
HF -1070.7329233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 0.5258 1.7026 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5970 -83.0788 -95.7465 -4.5967 -4.8690 1.8912

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