GENERAL INFO

Title: /15H2O/14H2O/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496872
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: -1070.69494417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5599 2.2125 0.9745 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9547 -92.4955 -89.8684 0.1805 -2.6939 6.0861

JOB |

Energies

Energy Value Units
SCF Done: -1070.69494417 Eh
Zero-point correction 0.359527 Eh
Thermal correction to Energy 0.391519 Eh
Thermal correction to Enthalpy 0.392463 Eh
Thermal correction to Gibbs Free Energy 0.298630 Eh
Sum of electronic and zero-point Energies -1070.335417 Eh
Sum of electronic and thermal Energies -1070.303425 Eh
Sum of electronic and thermal Enthalpies -1070.302481 Eh
Sum of electronic and thermal Free Energies -1070.396314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5599 2.2125 0.9745 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -92.4954 -89.8684 0.1805 -2.6939 6.0861

JOB |

Energies

Energy Value Units
SCF Done: -1070.69494417 Eh

Energy Value Units
HF -1070.6949442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5599 2.2125 0.9745 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9548 -92.4955 -89.8684 0.1805 -2.6939 6.0861

JOB |

Energies

Energy Value Units
SCF Done: -1070.69494417 Eh

Energy Value Units
HF -1070.6949442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5599 2.2125 0.9745 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9548 -92.4955 -89.8684 0.1805 -2.6939 6.0861

JOB |

Energies

Energy Value Units
SCF Done: -1070.73587800 Eh

Energy Value Units
HF -1070.735878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4024 2.0958 0.9016 3.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7618 -91.4588 -89.1278 0.2896 -2.5349 5.7285

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