GENERAL INFO

Title: /15H2O/14H2O/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496862
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: -1070.69618737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 -0.1975 -1.3519 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7497 -86.1972 -89.8413 1.8611 -1.4404 -2.1067

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618737 Eh
Zero-point correction 0.359832 Eh
Thermal correction to Energy 0.391568 Eh
Thermal correction to Enthalpy 0.392513 Eh
Thermal correction to Gibbs Free Energy 0.299644 Eh
Sum of electronic and zero-point Energies -1070.336355 Eh
Sum of electronic and thermal Energies -1070.304619 Eh
Sum of electronic and thermal Enthalpies -1070.303675 Eh
Sum of electronic and thermal Free Energies -1070.396544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 -0.1975 -1.3519 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7497 -86.1972 -89.8413 1.8611 -1.4404 -2.1067

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618737 Eh

Energy Value Units
HF -1070.6961874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 -0.1975 -1.3519 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7497 -86.1972 -89.8413 1.8611 -1.4404 -2.1067

JOB |

Energies

Energy Value Units
SCF Done: -1070.69618737 Eh

Energy Value Units
HF -1070.6961874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1438 -0.1975 -1.3519 1.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7497 -86.1972 -89.8413 1.8611 -1.4404 -2.1067

JOB |

Energies

Energy Value Units
SCF Done: -1070.73625320 Eh

Energy Value Units
HF -1070.7362532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 -0.1963 -1.2967 1.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9029 -85.5530 -88.9529 1.7832 -1.4564 -1.9397

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