GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495776
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.509666276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6014 -3.9476 -3.2499 5.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6962 -74.4119 -79.5488 -1.2458 -4.1202 2.1189

JOB |

Energies

Energy Value Units
SCF Done: -936.509666276 Eh
Zero-point correction 0.216211 Eh
Thermal correction to Energy 0.239182 Eh
Thermal correction to Enthalpy 0.240126 Eh
Thermal correction to Gibbs Free Energy 0.164380 Eh
Sum of electronic and zero-point Energies -936.293455 Eh
Sum of electronic and thermal Energies -936.270484 Eh
Sum of electronic and thermal Enthalpies -936.269540 Eh
Sum of electronic and thermal Free Energies -936.345287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6014 -3.9476 -3.2499 5.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6961 -74.4119 -79.5488 -1.2458 -4.1202 2.1189

JOB |

Energies

Energy Value Units
SCF Done: -936.509666276 Eh

Energy Value Units
HF -936.5096663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6014 -3.9476 -3.2499 5.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6962 -74.4119 -79.5488 -1.2458 -4.1202 2.1189

JOB |

Energies

Energy Value Units
SCF Done: -936.509666276 Eh

Energy Value Units
HF -936.5096663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6014 -3.9476 -3.2499 5.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6962 -74.4119 -79.5488 -1.2458 -4.1202 2.1189

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.558083945 Eh

Energy Value Units
HF -936.5580839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4782 -3.9114 -2.9942 4.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8558 -74.0035 -78.4251 -1.1941 -3.9104 1.9954

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