GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496520
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: -860.031212705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5560 -1.3324 1.1420 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2588 -58.9379 -60.4565 1.3422 -1.2296 -7.1488

JOB |

Energies

Energy Value Units
SCF Done: -860.031212705 Eh
Zero-point correction 0.190218 Eh
Thermal correction to Energy 0.209586 Eh
Thermal correction to Enthalpy 0.210530 Eh
Thermal correction to Gibbs Free Energy 0.143083 Eh
Sum of electronic and zero-point Energies -859.840995 Eh
Sum of electronic and thermal Energies -859.821627 Eh
Sum of electronic and thermal Enthalpies -859.820683 Eh
Sum of electronic and thermal Free Energies -859.888130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5560 -1.3324 1.1420 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2587 -58.9379 -60.4565 1.3422 -1.2296 -7.1488

JOB |

Energies

Energy Value Units
SCF Done: -860.031212705 Eh

Energy Value Units
HF -860.0312127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5560 -1.3324 1.1420 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2588 -58.9379 -60.4565 1.3422 -1.2296 -7.1488

JOB |

Energies

Energy Value Units
SCF Done: -860.031212705 Eh

Energy Value Units
HF -860.0312127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5560 -1.3324 1.1420 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2588 -58.9379 -60.4565 1.3422 -1.2296 -7.1488

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.075257227 Eh

Energy Value Units
HF -860.0752572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5914 -1.3416 1.1379 4.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5043 -58.4240 -60.0782 1.3346 -1.0322 -6.8164

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