GENERAL INFO

Title: /15H2O/14H2O/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496856
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: -1070.69580527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 2.5510 -0.1743 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553

JOB |

Energies

Energy Value Units
SCF Done: -1070.69580527 Eh
Zero-point correction 0.359436 Eh
Thermal correction to Energy 0.391466 Eh
Thermal correction to Enthalpy 0.392410 Eh
Thermal correction to Gibbs Free Energy 0.298770 Eh
Sum of electronic and zero-point Energies -1070.336369 Eh
Sum of electronic and thermal Energies -1070.304339 Eh
Sum of electronic and thermal Enthalpies -1070.303395 Eh
Sum of electronic and thermal Free Energies -1070.397035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 2.5510 -0.1743 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553

JOB |

Energies

Energy Value Units
SCF Done: -1070.69580527 Eh

Energy Value Units
HF -1070.6958053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 2.5510 -0.1743 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553

JOB |

Energies

Energy Value Units
SCF Done: -1070.69580527 Eh

Energy Value Units
HF -1070.6958053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0925 2.5510 -0.1743 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9406 -85.2926 -89.6712 1.6061 1.9159 -1.8553

JOB |

Energies

Energy Value Units
SCF Done: -1070.73603567 Eh

Energy Value Units
HF -1070.7360357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0114 2.3943 -0.1355 2.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1053 -84.7717 -88.7897 1.5585 1.6670 -1.6579

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