GENERAL INFO

Title: /15H2O/14H2O/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496854
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: -1070.69860139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 -0.0836 -2.6205 2.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824

JOB |

Energies

Energy Value Units
SCF Done: -1070.69860139 Eh
Zero-point correction 0.360973 Eh
Thermal correction to Energy 0.392303 Eh
Thermal correction to Enthalpy 0.393247 Eh
Thermal correction to Gibbs Free Energy 0.301943 Eh
Sum of electronic and zero-point Energies -1070.337629 Eh
Sum of electronic and thermal Energies -1070.306298 Eh
Sum of electronic and thermal Enthalpies -1070.305354 Eh
Sum of electronic and thermal Free Energies -1070.396658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 -0.0836 -2.6205 2.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824

JOB |

Energies

Energy Value Units
SCF Done: -1070.69860139 Eh

Energy Value Units
HF -1070.6986014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 -0.0836 -2.6205 2.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824

JOB |

Energies

Energy Value Units
SCF Done: -1070.69860139 Eh

Energy Value Units
HF -1070.6986014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6356 -0.0836 -2.6205 2.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824

JOB |

Energies

Energy Value Units
SCF Done: -1070.73920355 Eh

Energy Value Units
HF -1070.7392036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6191 -0.0893 -2.4638 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8853 -86.5621 -93.1966 -1.2557 2.3249 10.1886

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