GENERAL INFO

Title: /6H2O/6Agua-BF3/basicity/gas CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498433
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: -783.902199509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 -0.3939 -1.0985 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780

JOB |

Energies

Energy Value Units
SCF Done: -783.902199509 Eh
Zero-point correction 0.172366 Eh
Thermal correction to Energy 0.192288 Eh
Thermal correction to Enthalpy 0.193232 Eh
Thermal correction to Gibbs Free Energy 0.120799 Eh
Sum of electronic and zero-point Energies -783.729834 Eh
Sum of electronic and thermal Energies -783.709912 Eh
Sum of electronic and thermal Enthalpies -783.708967 Eh
Sum of electronic and thermal Free Energies -783.781400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 -0.3939 -1.0985 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780

JOB |

Energies

Energy Value Units
SCF Done: -783.902199509 Eh

Energy Value Units
HF -783.9021995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 -0.3939 -1.0985 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780

JOB |

Energies

Energy Value Units
SCF Done: -783.902199509 Eh

Energy Value Units
HF -783.9021995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 -0.3939 -1.0985 3.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
19.3506 -33.9503 -52.1700 4.2902 0.9029 -0.2780

JOB |

Energies

Energy Value Units
SCF Done: -783.944373515 Eh

Energy Value Units
HF -783.9443735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9105 -0.3853 -1.0847 3.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
19.6102 -34.2340 -51.7014 3.9223 0.5481 -0.2083

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