GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498152
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: -1012.99625094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7492 2.3900 -1.0412 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417

JOB |

Energies

Energy Value Units
SCF Done: -1012.99625094 Eh
Zero-point correction 0.242986 Eh
Thermal correction to Energy 0.267500 Eh
Thermal correction to Enthalpy 0.268445 Eh
Thermal correction to Gibbs Free Energy 0.190175 Eh
Sum of electronic and zero-point Energies -1012.753264 Eh
Sum of electronic and thermal Energies -1012.728751 Eh
Sum of electronic and thermal Enthalpies -1012.727806 Eh
Sum of electronic and thermal Free Energies -1012.806076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7492 2.3900 -1.0412 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417

JOB |

Energies

Energy Value Units
SCF Done: -1012.99625094 Eh

Energy Value Units
HF -1012.9962509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7492 2.3900 -1.0412 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417

JOB |

Energies

Energy Value Units
SCF Done: -1012.99625094 Eh

Energy Value Units
HF -1012.9962509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7492 2.3900 -1.0412 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04657599 Eh

Energy Value Units
HF -1013.046576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6225 2.4493 -0.8555 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3854 -66.1680 -93.4522 2.6895 4.9173 -2.5293

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