GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497814
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: -1012.49888657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 3.5591 -0.3786 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1500 -114.3756 -100.4802 0.6543 1.2938 -4.7832

JOB |

Energies

Energy Value Units
SCF Done: -1012.49888657 Eh
Zero-point correction 0.232114 Eh
Thermal correction to Energy 0.257090 Eh
Thermal correction to Enthalpy 0.258034 Eh
Thermal correction to Gibbs Free Energy 0.178566 Eh
Sum of electronic and zero-point Energies -1012.266772 Eh
Sum of electronic and thermal Energies -1012.241797 Eh
Sum of electronic and thermal Enthalpies -1012.240853 Eh
Sum of electronic and thermal Free Energies -1012.320320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 3.5591 -0.3786 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1500 -114.3756 -100.4802 0.6543 1.2939 -4.7832

JOB |

Energies

Energy Value Units
SCF Done: -1012.49888657 Eh

Energy Value Units
HF -1012.4988866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 3.5591 -0.3786 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1500 -114.3756 -100.4802 0.6543 1.2938 -4.7832

JOB |

Energies

Energy Value Units
SCF Done: -1012.49888657 Eh

Energy Value Units
HF -1012.4988866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 3.5591 -0.3786 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1500 -114.3756 -100.4802 0.6543 1.2938 -4.7832

JOB |

Energies

Energy Value Units
SCF Done: -1012.54982034 Eh

Energy Value Units
HF -1012.5498203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 3.1816 -0.3010 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9653 -112.8207 -99.4178 0.5003 1.1047 -4.4714

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