GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496638
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 2.4109 -1.2735 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303560 Eh
Zero-point correction 0.389514 Eh
Thermal correction to Energy 0.427543 Eh
Thermal correction to Enthalpy 0.428488 Eh
Thermal correction to Gibbs Free Energy 0.321731 Eh
Sum of electronic and zero-point Energies -1471.003521 Eh
Sum of electronic and thermal Energies -1470.965492 Eh
Sum of electronic and thermal Enthalpies -1470.964548 Eh
Sum of electronic and thermal Free Energies -1471.071304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 2.4109 -1.2735 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303560 Eh

Energy Value Units
HF -1471.3930356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 2.4109 -1.2735 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303560 Eh

Energy Value Units
HF -1471.3930356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 2.4109 -1.2735 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572

JOB |

Energies

Energy Value Units
SCF Done: -1471.46221119 Eh

Energy Value Units
HF -1471.4622112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3206 2.3725 -1.1000 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0208 -143.4049 -165.9626 3.6261 -0.5669 0.9374

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