GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498415
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13BF3O6
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: -783.902001375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9657 -0.0243 -2.0099 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -783.902001375 Eh
Zero-point correction 0.172169 Eh
Thermal correction to Energy 0.192287 Eh
Thermal correction to Enthalpy 0.193232 Eh
Thermal correction to Gibbs Free Energy 0.119884 Eh
Sum of electronic and zero-point Energies -783.729832 Eh
Sum of electronic and thermal Energies -783.709714 Eh
Sum of electronic and thermal Enthalpies -783.708770 Eh
Sum of electronic and thermal Free Energies -783.782118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9657 -0.0243 -2.0099 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -783.902001375 Eh

Energy Value Units
HF -783.9020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9657 -0.0243 -2.0099 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -783.902001375 Eh

Energy Value Units
HF -783.9020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9657 -0.0243 -2.0099 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660

JOB |

Energies

Energy Value Units
SCF Done: -783.944045257 Eh

Energy Value Units
HF -783.9440453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8079 -0.0483 -1.9049 3.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8063 -37.1034 -49.4177 4.5786 -2.3954 2.6101

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