GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.032037839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 -1.1839 0.8888 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715

JOB |

Energies

Energy Value Units
SCF Done: -860.032037839 Eh
Zero-point correction 0.190745 Eh
Thermal correction to Energy 0.210542 Eh
Thermal correction to Enthalpy 0.211486 Eh
Thermal correction to Gibbs Free Energy 0.142846 Eh
Sum of electronic and zero-point Energies -859.841293 Eh
Sum of electronic and thermal Energies -859.821496 Eh
Sum of electronic and thermal Enthalpies -859.820552 Eh
Sum of electronic and thermal Free Energies -859.889192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 -1.1839 0.8888 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715

JOB |

Energies

Energy Value Units
SCF Done: -860.032037839 Eh

Energy Value Units
HF -860.0320378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 -1.1839 0.8888 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715

JOB |

Energies

Energy Value Units
SCF Done: -860.032037839 Eh

Energy Value Units
HF -860.0320378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 -1.1839 0.8888 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076503689 Eh

Energy Value Units
HF -860.0765037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7456 -1.4365 0.7208 1.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6252 -74.9624 -58.6910 3.8422 7.6314 -11.8088

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