GENERAL INFO

Title: /15H2O/14H2O/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496858
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: -1070.69475122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.2505 0.3694 0.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5348 -92.1291 -78.8993 -0.1288 4.7292 -4.1799

JOB |

Energies

Energy Value Units
SCF Done: -1070.69475122 Eh
Zero-point correction 0.359292 Eh
Thermal correction to Energy 0.391551 Eh
Thermal correction to Enthalpy 0.392496 Eh
Thermal correction to Gibbs Free Energy 0.298142 Eh
Sum of electronic and zero-point Energies -1070.335459 Eh
Sum of electronic and thermal Energies -1070.303200 Eh
Sum of electronic and thermal Enthalpies -1070.302256 Eh
Sum of electronic and thermal Free Energies -1070.396609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.2505 0.3694 0.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5348 -92.1291 -78.8993 -0.1287 4.7292 -4.1799

JOB |

Energies

Energy Value Units
SCF Done: -1070.69475122 Eh

Energy Value Units
HF -1070.6947512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.2505 0.3694 0.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5348 -92.1291 -78.8993 -0.1288 4.7292 -4.1799

JOB |

Energies

Energy Value Units
SCF Done: -1070.69475122 Eh

Energy Value Units
HF -1070.6947512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 0.2505 0.3694 0.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5348 -92.1291 -78.8993 -0.1288 4.7292 -4.1799

JOB |

Energies

Energy Value Units
SCF Done: -1070.73515160 Eh

Energy Value Units
HF -1070.7351516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5880 0.2499 0.3418 0.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3399 -91.1217 -78.7301 -0.0809 4.3486 -3.9011

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