GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498075
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: -1012.99322851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6686 0.6770 2.0563 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4811 -81.0618 -85.7834 4.7199 -9.0222 5.4177

JOB |

Energies

Energy Value Units
SCF Done: -1012.99322851 Eh
Zero-point correction 0.242626 Eh
Thermal correction to Energy 0.267524 Eh
Thermal correction to Enthalpy 0.268468 Eh
Thermal correction to Gibbs Free Energy 0.188743 Eh
Sum of electronic and zero-point Energies -1012.750602 Eh
Sum of electronic and thermal Energies -1012.725705 Eh
Sum of electronic and thermal Enthalpies -1012.724760 Eh
Sum of electronic and thermal Free Energies -1012.804485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6686 0.6770 2.0563 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4811 -81.0618 -85.7834 4.7198 -9.0222 5.4177

JOB |

Energies

Energy Value Units
SCF Done: -1012.99322851 Eh

Energy Value Units
HF -1012.9932285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6686 0.6770 2.0563 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4811 -81.0618 -85.7834 4.7199 -9.0222 5.4177

JOB |

Energies

Energy Value Units
SCF Done: -1012.99322851 Eh

Energy Value Units
HF -1012.9932285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6686 0.6770 2.0563 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4811 -81.0618 -85.7834 4.7199 -9.0222 5.4177

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04400118 Eh

Energy Value Units
HF -1013.0440012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6480 0.5263 2.0930 4.2386

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5244 -80.0595 -84.7467 4.7195 -8.7136 5.2664

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