GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496530
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: -860.035826644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4723 1.5354 1.8230 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284

JOB |

Energies

Energy Value Units
SCF Done: -860.035826644 Eh
Zero-point correction 0.191770 Eh
Thermal correction to Energy 0.210900 Eh
Thermal correction to Enthalpy 0.211844 Eh
Thermal correction to Gibbs Free Energy 0.145547 Eh
Sum of electronic and zero-point Energies -859.844057 Eh
Sum of electronic and thermal Energies -859.824927 Eh
Sum of electronic and thermal Enthalpies -859.823982 Eh
Sum of electronic and thermal Free Energies -859.890279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4723 1.5354 1.8230 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284

JOB |

Energies

Energy Value Units
SCF Done: -860.035826644 Eh

Energy Value Units
HF -860.0358266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4723 1.5354 1.8230 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284

JOB |

Energies

Energy Value Units
SCF Done: -860.035826644 Eh

Energy Value Units
HF -860.0358266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4723 1.5354 1.8230 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5731 -63.7190 -70.1392 -4.5114 11.8659 4.3284

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.080005830 Eh

Energy Value Units
HF -860.0800058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5698 1.3638 1.8266 4.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1189 -62.9477 -69.3116 -4.1416 11.2874 4.0202

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