GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498109
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: -1012.99625070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7553 2.3774 -1.0397 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112

JOB |

Energies

Energy Value Units
SCF Done: -1012.99625070 Eh
Zero-point correction 0.242998 Eh
Thermal correction to Energy 0.267507 Eh
Thermal correction to Enthalpy 0.268451 Eh
Thermal correction to Gibbs Free Energy 0.190196 Eh
Sum of electronic and zero-point Energies -1012.753252 Eh
Sum of electronic and thermal Energies -1012.728743 Eh
Sum of electronic and thermal Enthalpies -1012.727799 Eh
Sum of electronic and thermal Free Energies -1012.806055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7553 2.3774 -1.0397 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112

JOB |

Energies

Energy Value Units
SCF Done: -1012.99625070 Eh

Energy Value Units
HF -1012.9962507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7553 2.3774 -1.0397 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112

JOB |

Energies

Energy Value Units
SCF Done: -1012.99625070 Eh

Energy Value Units
HF -1012.9962507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7553 2.3774 -1.0397 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04658369 Eh

Energy Value Units
HF -1013.0465837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6287 2.4371 -0.8542 4.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4202 -66.1899 -93.4534 -2.6521 -4.9389 -2.4987

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