GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497919
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1012.50072943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4264 -0.9593 3.1836 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789

JOB |

Energies

Energy Value Units
SCF Done: -1012.50072943 Eh
Zero-point correction 0.232793 Eh
Thermal correction to Energy 0.257010 Eh
Thermal correction to Enthalpy 0.257954 Eh
Thermal correction to Gibbs Free Energy 0.180297 Eh
Sum of electronic and zero-point Energies -1012.267936 Eh
Sum of electronic and thermal Energies -1012.243719 Eh
Sum of electronic and thermal Enthalpies -1012.242775 Eh
Sum of electronic and thermal Free Energies -1012.320433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4264 -0.9593 3.1836 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789

JOB |

Energies

Energy Value Units
SCF Done: -1012.50072943 Eh

Energy Value Units
HF -1012.5007294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4264 -0.9593 3.1836 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789

JOB |

Energies

Energy Value Units
SCF Done: -1012.50072943 Eh

Energy Value Units
HF -1012.5007294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4264 -0.9593 3.1836 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3456 -108.7379 -92.5894 -3.1670 -8.7638 3.7789

JOB |

Energies

Energy Value Units
SCF Done: -1012.55092732 Eh

Energy Value Units
HF -1012.5509273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4155 -0.7400 3.0045 3.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9967 -107.4648 -91.8096 -2.9652 -8.4130 3.4495

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