GENERAL INFO

Title: /15H2O/14H2O/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496860
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: -1070.69561879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 2.5251 1.1325 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168

JOB |

Energies

Energy Value Units
SCF Done: -1070.69561879 Eh
Zero-point correction 0.359260 Eh
Thermal correction to Energy 0.391410 Eh
Thermal correction to Enthalpy 0.392355 Eh
Thermal correction to Gibbs Free Energy 0.298269 Eh
Sum of electronic and zero-point Energies -1070.336359 Eh
Sum of electronic and thermal Energies -1070.304208 Eh
Sum of electronic and thermal Enthalpies -1070.303264 Eh
Sum of electronic and thermal Free Energies -1070.397350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 2.5251 1.1325 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168

JOB |

Energies

Energy Value Units
SCF Done: -1070.69561879 Eh

Energy Value Units
HF -1070.6956188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 2.5251 1.1325 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168

JOB |

Energies

Energy Value Units
SCF Done: -1070.69561879 Eh

Energy Value Units
HF -1070.6956188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 2.5251 1.1325 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4601 -85.5200 -89.5307 0.6848 -0.2770 4.1168

JOB |

Energies

Energy Value Units
SCF Done: -1070.73585480 Eh

Energy Value Units
HF -1070.7358548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9141 2.3642 1.0649 2.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6440 -85.0130 -88.6615 0.7071 -0.3983 3.8984

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