GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496526
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: -860.027981000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 2.1939 1.0242 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834

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Energies

Energy Value Units
SCF Done: -860.027981000 Eh
Zero-point correction 0.189118 Eh
Thermal correction to Energy 0.209745 Eh
Thermal correction to Enthalpy 0.210689 Eh
Thermal correction to Gibbs Free Energy 0.139148 Eh
Sum of electronic and zero-point Energies -859.838863 Eh
Sum of electronic and thermal Energies -859.818236 Eh
Sum of electronic and thermal Enthalpies -859.817292 Eh
Sum of electronic and thermal Free Energies -859.888833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 2.1939 1.0242 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834

JOB |

Energies

Energy Value Units
SCF Done: -860.027981000 Eh

Energy Value Units
HF -860.027981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 2.1939 1.0242 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834

JOB |

Energies

Energy Value Units
SCF Done: -860.027981000 Eh

Energy Value Units
HF -860.027981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 2.1939 1.0242 2.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1443 -76.7499 -62.1092 2.3998 3.2053 1.8834

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.072010684 Eh

Energy Value Units
HF -860.0720107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4971 2.3609 0.9864 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1935 -75.3287 -61.8399 2.0912 3.0447 1.8051

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