GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF38
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498083
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: -1012.99418602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6134 -0.2260 -2.0634 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468

JOB |

Energies

Energy Value Units
SCF Done: -1012.99418602 Eh
Zero-point correction 0.242671 Eh
Thermal correction to Energy 0.267474 Eh
Thermal correction to Enthalpy 0.268418 Eh
Thermal correction to Gibbs Free Energy 0.189078 Eh
Sum of electronic and zero-point Energies -1012.751515 Eh
Sum of electronic and thermal Energies -1012.726712 Eh
Sum of electronic and thermal Enthalpies -1012.725768 Eh
Sum of electronic and thermal Free Energies -1012.805108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6134 -0.2260 -2.0634 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468

JOB |

Energies

Energy Value Units
SCF Done: -1012.99418602 Eh

Energy Value Units
HF -1012.994186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6134 -0.2260 -2.0634 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468

JOB |

Energies

Energy Value Units
SCF Done: -1012.99418602 Eh

Energy Value Units
HF -1012.994186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6134 -0.2260 -2.0634 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9935 -87.8915 -76.1573 -9.6106 8.2359 4.1468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04439111 Eh

Energy Value Units
HF -1013.0443911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5942 -0.0601 -1.9973 4.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9056 -86.6300 -75.5618 -9.5089 7.7534 4.0275

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