GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.067342880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 2.6250 1.3087 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843

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Energies

Energy Value Units
SCF Done: -707.067342880 Eh
Zero-point correction 0.138604 Eh
Thermal correction to Energy 0.154771 Eh
Thermal correction to Enthalpy 0.155715 Eh
Thermal correction to Gibbs Free Energy 0.094320 Eh
Sum of electronic and zero-point Energies -706.928738 Eh
Sum of electronic and thermal Energies -706.912572 Eh
Sum of electronic and thermal Enthalpies -706.911628 Eh
Sum of electronic and thermal Free Energies -706.973023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 2.6250 1.3087 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843

JOB |

Energies

Energy Value Units
SCF Done: -707.067342880 Eh

Energy Value Units
HF -707.0673429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 2.6250 1.3087 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843

JOB |

Energies

Energy Value Units
SCF Done: -707.067342880 Eh

Energy Value Units
HF -707.0673429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 2.6250 1.3087 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.106632875 Eh

Energy Value Units
HF -707.1066329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 2.7083 1.3015 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4460 -56.1726 -50.5742 -2.2520 -6.1964 -1.4469

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