GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498089
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: -1012.99305564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 -0.1395 1.7811 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500

JOB |

Energies

Energy Value Units
SCF Done: -1012.99305564 Eh
Zero-point correction 0.241426 Eh
Thermal correction to Energy 0.266603 Eh
Thermal correction to Enthalpy 0.267548 Eh
Thermal correction to Gibbs Free Energy 0.187253 Eh
Sum of electronic and zero-point Energies -1012.751630 Eh
Sum of electronic and thermal Energies -1012.726452 Eh
Sum of electronic and thermal Enthalpies -1012.725508 Eh
Sum of electronic and thermal Free Energies -1012.805803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 -0.1395 1.7811 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500

JOB |

Energies

Energy Value Units
SCF Done: -1012.99305564 Eh

Energy Value Units
HF -1012.9930556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 -0.1395 1.7811 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500

JOB |

Energies

Energy Value Units
SCF Done: -1012.99305564 Eh

Energy Value Units
HF -1012.9930556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6885 -0.1395 1.7811 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04402894 Eh

Energy Value Units
HF -1013.0440289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7134 0.0137 1.6276 3.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4719 -72.0918 -84.1538 3.5064 2.5473 -4.1112

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