GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496618
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: -1471.38869096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 -2.2394 1.2373 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965

JOB |

Energies

Energy Value Units
SCF Done: -1471.38869096 Eh
Zero-point correction 0.387714 Eh
Thermal correction to Energy 0.426568 Eh
Thermal correction to Enthalpy 0.427513 Eh
Thermal correction to Gibbs Free Energy 0.318870 Eh
Sum of electronic and zero-point Energies -1471.000977 Eh
Sum of electronic and thermal Energies -1470.962123 Eh
Sum of electronic and thermal Enthalpies -1470.961178 Eh
Sum of electronic and thermal Free Energies -1471.069821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 -2.2394 1.2373 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965

JOB |

Energies

Energy Value Units
SCF Done: -1471.38869096 Eh

Energy Value Units
HF -1471.388691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 -2.2394 1.2373 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965

JOB |

Energies

Energy Value Units
SCF Done: -1471.38869096 Eh

Energy Value Units
HF -1471.388691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4487 -2.2394 1.2373 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1540 -176.9672 -146.8979 3.1291 -5.0445 1.1965

JOB |

Energies

Energy Value Units
SCF Done: -1471.45763867 Eh

Energy Value Units
HF -1471.4576387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4491 -1.9760 1.2258 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8780 -174.0404 -145.2549 2.7150 -4.8010 0.9552

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