GENERAL INFO

Title: /15H2O/14H2O/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496870
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: -1070.69630010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -0.5710 -0.6792 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6624 -85.0805 -87.4240 -1.8656 3.7119 -4.4746

JOB |

Energies

Energy Value Units
SCF Done: -1070.69630010 Eh
Zero-point correction 0.359564 Eh
Thermal correction to Energy 0.391504 Eh
Thermal correction to Enthalpy 0.392448 Eh
Thermal correction to Gibbs Free Energy 0.299136 Eh
Sum of electronic and zero-point Energies -1070.336736 Eh
Sum of electronic and thermal Energies -1070.304796 Eh
Sum of electronic and thermal Enthalpies -1070.303852 Eh
Sum of electronic and thermal Free Energies -1070.397164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -0.5710 -0.6792 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6624 -85.0805 -87.4239 -1.8656 3.7119 -4.4746

JOB |

Energies

Energy Value Units
SCF Done: -1070.69630010 Eh

Energy Value Units
HF -1070.6963001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -0.5710 -0.6792 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6624 -85.0805 -87.4240 -1.8656 3.7119 -4.4746

JOB |

Energies

Energy Value Units
SCF Done: -1070.69630010 Eh

Energy Value Units
HF -1070.6963001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7585 -0.5710 -0.6792 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6624 -85.0805 -87.4240 -1.8656 3.7119 -4.4746

JOB |

Energies

Energy Value Units
SCF Done: -1070.73650019 Eh

Energy Value Units
HF -1070.7365002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6979 -0.5517 -0.6107 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6510 -84.5252 -86.6707 -1.7355 3.5865 -4.2035

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