GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496608
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: -860.031892053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 0.8074 0.9672 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5904

JOB |

Energies

Energy Value Units
SCF Done: -860.031892053 Eh
Zero-point correction 0.191228 Eh
Thermal correction to Energy 0.210736 Eh
Thermal correction to Enthalpy 0.211680 Eh
Thermal correction to Gibbs Free Energy 0.144292 Eh
Sum of electronic and zero-point Energies -859.840664 Eh
Sum of electronic and thermal Energies -859.821157 Eh
Sum of electronic and thermal Enthalpies -859.820212 Eh
Sum of electronic and thermal Free Energies -859.887600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 0.8074 0.9672 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5904

JOB |

Energies

Energy Value Units
SCF Done: -860.031892053 Eh

Energy Value Units
HF -860.0318921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 0.8074 0.9672 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5905

JOB |

Energies

Energy Value Units
SCF Done: -860.031892053 Eh

Energy Value Units
HF -860.0318921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7953 0.8074 0.9672 1.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3824 -59.8268 -75.7187 2.4820 -2.5502 -2.5905

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076033925 Eh

Energy Value Units
HF -860.0760339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0451 0.8659 0.9960 1.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6370 -59.3855 -74.7093 1.9904 -2.4254 -2.4827

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