GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498028
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: -1012.99255700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 2.1553 -3.1242 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.99255700 Eh
Zero-point correction 0.242425 Eh
Thermal correction to Energy 0.267434 Eh
Thermal correction to Enthalpy 0.268378 Eh
Thermal correction to Gibbs Free Energy 0.187932 Eh
Sum of electronic and zero-point Energies -1012.750132 Eh
Sum of electronic and thermal Energies -1012.725123 Eh
Sum of electronic and thermal Enthalpies -1012.724179 Eh
Sum of electronic and thermal Free Energies -1012.804625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 2.1553 -3.1242 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.99255700 Eh

Energy Value Units
HF -1012.992557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 2.1553 -3.1242 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282

JOB |

Energies

Energy Value Units
SCF Done: -1012.99255700 Eh

Energy Value Units
HF -1012.992557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 2.1553 -3.1242 3.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1602 -73.3128 -89.3080 13.3253 6.2405 -5.7282

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04369043 Eh

Energy Value Units
HF -1013.0436904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 2.1694 -3.0855 3.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2306 -72.9377 -88.1004 12.6851 5.7615 -5.2753

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