GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF55
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496634
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: -1471.39303551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 2.4159 -1.2717 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2840 -144.6505 -168.7115 3.6410 -0.8556 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303551 Eh
Zero-point correction 0.389510 Eh
Thermal correction to Energy 0.427543 Eh
Thermal correction to Enthalpy 0.428487 Eh
Thermal correction to Gibbs Free Energy 0.321717 Eh
Sum of electronic and zero-point Energies -1471.003525 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 -1471.071319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 2.4159 -1.2717 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2840 -144.6505 -168.7115 3.6409 -0.8556 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303551 Eh

Energy Value Units
HF -1471.3930355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 2.4159 -1.2717 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2840 -144.6505 -168.7116 3.6410 -0.8556 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1471.39303551 Eh

Energy Value Units
HF -1471.3930355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 2.4159 -1.2717 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2840 -144.6505 -168.7116 3.6410 -0.8556 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1471.46220707 Eh

Energy Value Units
HF -1471.4622071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3211 2.3774 -1.0984 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0060 -143.4000 -165.9642 3.6135 -0.5676 0.9286

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