GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498042
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.99174077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7673 1.4987 3.8525 4.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706

JOB |

Energies

Energy Value Units
SCF Done: -1012.99174077 Eh
Zero-point correction 0.241320 Eh
Thermal correction to Energy 0.266838 Eh
Thermal correction to Enthalpy 0.267783 Eh
Thermal correction to Gibbs Free Energy 0.185407 Eh
Sum of electronic and zero-point Energies -1012.750421 Eh
Sum of electronic and thermal Energies -1012.724902 Eh
Sum of electronic and thermal Enthalpies -1012.723958 Eh
Sum of electronic and thermal Free Energies -1012.806334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7673 1.4987 3.8525 4.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706

JOB |

Energies

Energy Value Units
SCF Done: -1012.99174077 Eh

Energy Value Units
HF -1012.9917408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7673 1.4987 3.8525 4.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706

JOB |

Energies

Energy Value Units
SCF Done: -1012.99174077 Eh

Energy Value Units
HF -1012.9917408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7673 1.4987 3.8525 4.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1013.04227843 Eh

Energy Value Units
HF -1013.0422784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6665 1.4914 3.8027 4.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8471 -69.1507 -86.4252 -2.6838 4.9262 0.3997

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