GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496532
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: -860.032037621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 -1.1867 0.8893 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231

JOB |

Energies

Energy Value Units
SCF Done: -860.032037621 Eh
Zero-point correction 0.190747 Eh
Thermal correction to Energy 0.210544 Eh
Thermal correction to Enthalpy 0.211489 Eh
Thermal correction to Gibbs Free Energy 0.142806 Eh
Sum of electronic and zero-point Energies -859.841290 Eh
Sum of electronic and thermal Energies -859.821493 Eh
Sum of electronic and thermal Enthalpies -859.820549 Eh
Sum of electronic and thermal Free Energies -859.889232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 -1.1867 0.8893 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231

JOB |

Energies

Energy Value Units
SCF Done: -860.032037621 Eh

Energy Value Units
HF -860.0320376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 -1.1867 0.8893 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231

JOB |

Energies

Energy Value Units
SCF Done: -860.032037621 Eh

Energy Value Units
HF -860.0320376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 -1.1867 0.8893 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076506452 Eh

Energy Value Units
HF -860.0765065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7638 -1.4399 0.7209 1.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5459 -75.0581 -58.6926 3.8031 7.5125 -11.8573

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