GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498032
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: -1012.99104407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8006 2.3720 0.5153 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0140

JOB |

Energies

Energy Value Units
SCF Done: -1012.99104407 Eh
Zero-point correction 0.241618 Eh
Thermal correction to Energy 0.267060 Eh
Thermal correction to Enthalpy 0.268004 Eh
Thermal correction to Gibbs Free Energy 0.186365 Eh
Sum of electronic and zero-point Energies -1012.749426 Eh
Sum of electronic and thermal Energies -1012.723984 Eh
Sum of electronic and thermal Enthalpies -1012.723040 Eh
Sum of electronic and thermal Free Energies -1012.804679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8006 2.3720 0.5153 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0140

JOB |

Energies

Energy Value Units
SCF Done: -1012.99104407 Eh

Energy Value Units
HF -1012.9910441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8006 2.3720 0.5153 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0139

JOB |

Energies

Energy Value Units
SCF Done: -1012.99104407 Eh

Energy Value Units
HF -1012.9910441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8006 2.3720 0.5153 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0139

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04094978 Eh

Energy Value Units
HF -1013.0409498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7047 2.4520 0.5791 3.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4579 -74.2486 -83.1582 -10.9170 -1.5724 5.6401

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