GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498073
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: -1012.99332049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.0087 2.2943 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9260 -78.4641 -84.8722 0.5679 -10.8392 -0.6130

JOB |

Energies

Energy Value Units
SCF Done: -1012.99332049 Eh
Zero-point correction 0.241834 Eh
Thermal correction to Energy 0.267229 Eh
Thermal correction to Enthalpy 0.268173 Eh
Thermal correction to Gibbs Free Energy 0.187563 Eh
Sum of electronic and zero-point Energies -1012.751486 Eh
Sum of electronic and thermal Energies -1012.726092 Eh
Sum of electronic and thermal Enthalpies -1012.725148 Eh
Sum of electronic and thermal Free Energies -1012.805757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.0087 2.2943 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9260 -78.4641 -84.8722 0.5679 -10.8392 -0.6130

JOB |

Energies

Energy Value Units
SCF Done: -1012.99332049 Eh

Energy Value Units
HF -1012.9933205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.0087 2.2943 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9260 -78.4642 -84.8722 0.5679 -10.8392 -0.6130

JOB |

Energies

Energy Value Units
SCF Done: -1012.99332049 Eh

Energy Value Units
HF -1012.9933205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.0087 2.2943 2.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9260 -78.4642 -84.8722 0.5679 -10.8392 -0.6130

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04437614 Eh

Energy Value Units
HF -1013.0443761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 0.0048 2.2473 2.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8908 -77.2323 -84.0979 0.5032 -10.2240 -0.5776

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