GENERAL INFO

Title: /15H2O/14H2O/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496878
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: -1070.69777911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 0.0065 2.5593 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026

JOB |

Energies

Energy Value Units
SCF Done: -1070.69777911 Eh
Zero-point correction 0.360911 Eh
Thermal correction to Energy 0.392318 Eh
Thermal correction to Enthalpy 0.393262 Eh
Thermal correction to Gibbs Free Energy 0.301808 Eh
Sum of electronic and zero-point Energies -1070.336868 Eh
Sum of electronic and thermal Energies -1070.305461 Eh
Sum of electronic and thermal Enthalpies -1070.304517 Eh
Sum of electronic and thermal Free Energies -1070.395971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 0.0065 2.5593 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026

JOB |

Energies

Energy Value Units
SCF Done: -1070.69777911 Eh

Energy Value Units
HF -1070.6977791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 0.0065 2.5593 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026

JOB |

Energies

Energy Value Units
SCF Done: -1070.69777911 Eh

Energy Value Units
HF -1070.6977791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2146 0.0065 2.5593 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5785 -88.1551 -93.5890 2.5161 -2.1429 11.0026

JOB |

Energies

Energy Value Units
SCF Done: -1070.73832260 Eh

Energy Value Units
HF -1070.7383226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1993 -0.0124 2.4205 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7340 -87.3942 -92.5684 2.3798 -1.9675 10.4357

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