GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496670
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.88015081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -1.5272 3.9263 4.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841

JOB |

Energies

Energy Value Units
SCF Done: -1471.88015081 Eh
Zero-point correction 0.398353 Eh
Thermal correction to Energy 0.436626 Eh
Thermal correction to Enthalpy 0.437570 Eh
Thermal correction to Gibbs Free Energy 0.329231 Eh
Sum of electronic and zero-point Energies -1471.481798 Eh
Sum of electronic and thermal Energies -1471.443525 Eh
Sum of electronic and thermal Enthalpies -1471.442581 Eh
Sum of electronic and thermal Free Energies -1471.550920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -1.5272 3.9263 4.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841

JOB |

Energies

Energy Value Units
SCF Done: -1471.88015081 Eh

Energy Value Units
HF -1471.8801508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -1.5272 3.9263 4.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841

JOB |

Energies

Energy Value Units
SCF Done: -1471.88015081 Eh

Energy Value Units
HF -1471.8801508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 -1.5272 3.9263 4.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7488 -135.5025 -124.3726 -0.6147 0.9662 1.2841

JOB |

Energies

Energy Value Units
SCF Done: -1471.94722024 Eh

Energy Value Units
HF -1471.9472202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 -1.5183 3.7693 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8279 -133.3463 -123.0709 -0.9408 1.3024 1.3750

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