GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498014
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: -1012.99475089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2543 -0.1773 -3.2562 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1315 -71.9760 -91.6192 -12.1290 -10.1908 1.0825

JOB |

Energies

Energy Value Units
SCF Done: -1012.99475089 Eh
Zero-point correction 0.242428 Eh
Thermal correction to Energy 0.267204 Eh
Thermal correction to Enthalpy 0.268149 Eh
Thermal correction to Gibbs Free Energy 0.189233 Eh
Sum of electronic and zero-point Energies -1012.752323 Eh
Sum of electronic and thermal Energies -1012.727546 Eh
Sum of electronic and thermal Enthalpies -1012.726602 Eh
Sum of electronic and thermal Free Energies -1012.805518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2543 -0.1773 -3.2562 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1315 -71.9760 -91.6192 -12.1290 -10.1908 1.0825

JOB |

Energies

Energy Value Units
SCF Done: -1012.99475089 Eh

Energy Value Units
HF -1012.9947509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2543 -0.1773 -3.2562 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1315 -71.9760 -91.6192 -12.1291 -10.1908 1.0825

JOB |

Energies

Energy Value Units
SCF Done: -1012.99475089 Eh

Energy Value Units
HF -1012.9947509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2543 -0.1773 -3.2562 5.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1315 -71.9760 -91.6192 -12.1291 -10.1908 1.0825

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04569463 Eh

Energy Value Units
HF -1013.0456946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1647 -0.0089 -2.9793 5.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8147 -71.5143 -90.2451 -11.9324 -9.7212 1.0052

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