GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498046
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: -1012.99267312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5091 0.5619 1.0755 3.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847

JOB |

Energies

Energy Value Units
SCF Done: -1012.99267312 Eh
Zero-point correction 0.241618 Eh
Thermal correction to Energy 0.266887 Eh
Thermal correction to Enthalpy 0.267832 Eh
Thermal correction to Gibbs Free Energy 0.186644 Eh
Sum of electronic and zero-point Energies -1012.751055 Eh
Sum of electronic and thermal Energies -1012.725786 Eh
Sum of electronic and thermal Enthalpies -1012.724842 Eh
Sum of electronic and thermal Free Energies -1012.806029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5091 0.5619 1.0755 3.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847

JOB |

Energies

Energy Value Units
SCF Done: -1012.99267312 Eh

Energy Value Units
HF -1012.9926731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5091 0.5619 1.0755 3.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847

JOB |

Energies

Energy Value Units
SCF Done: -1012.99267312 Eh

Energy Value Units
HF -1012.9926731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5091 0.5619 1.0755 3.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04302103 Eh

Energy Value Units
HF -1013.043021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4267 0.7063 1.1703 3.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9142 -67.4913 -81.0565 10.1516 -0.8188 -2.8778

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