GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498573
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
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: -783.055024532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4050 2.7691 -2.4233 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345

JOB |

Energies

Energy Value Units
SCF Done: -783.055024532 Eh
Zero-point correction 0.154890 Eh
Thermal correction to Energy 0.172206 Eh
Thermal correction to Enthalpy 0.173150 Eh
Thermal correction to Gibbs Free Energy 0.110128 Eh
Sum of electronic and zero-point Energies -782.900134 Eh
Sum of electronic and thermal Energies -782.882818 Eh
Sum of electronic and thermal Enthalpies -782.881874 Eh
Sum of electronic and thermal Free Energies -782.944897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4050 2.7691 -2.4233 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345

JOB |

Energies

Energy Value Units
SCF Done: -783.055024532 Eh

Energy Value Units
HF -783.0550245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4050 2.7691 -2.4233 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345

JOB |

Energies

Energy Value Units
SCF Done: -783.055024532 Eh

Energy Value Units
HF -783.0550245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4050 2.7691 -2.4233 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1191 -79.1583 -73.2983 -2.0360 -2.0516 -7.2345

JOB |

Energies

Energy Value Units
SCF Done: -783.096534067 Eh

Energy Value Units
HF -783.0965341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1446 2.6142 -2.2817 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8135 -78.3216 -72.6098 -1.8574 -1.9142 -6.7974

Report data Creative Commons License
This HTML file Creative Commons License