GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495514
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: -707.070941624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -3.6505 1.7434 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349

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Energies

Energy Value Units
SCF Done: -707.070941624 Eh
Zero-point correction 0.139909 Eh
Thermal correction to Energy 0.155287 Eh
Thermal correction to Enthalpy 0.156231 Eh
Thermal correction to Gibbs Free Energy 0.098016 Eh
Sum of electronic and zero-point Energies -706.931032 Eh
Sum of electronic and thermal Energies -706.915655 Eh
Sum of electronic and thermal Enthalpies -706.914711 Eh
Sum of electronic and thermal Free Energies -706.972926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -3.6505 1.7434 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349

JOB |

Energies

Energy Value Units
SCF Done: -707.070941624 Eh

Energy Value Units
HF -707.0709416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -3.6505 1.7434 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349

JOB |

Energies

Energy Value Units
SCF Done: -707.070941624 Eh

Energy Value Units
HF -707.0709416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -3.6505 1.7434 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7547 -59.7005 -55.6119 -0.2007 -6.9310 -6.9349

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.110770057 Eh

Energy Value Units
HF -707.1107701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3047 -3.6470 1.5401 4.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9813 -58.9516 -55.0243 -0.2048 -6.3840 -6.5781

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