GENERAL INFO

Title: /9H2O/9Agua-BF3/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498063
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1012.99393144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3389 1.4176 3.3697 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672

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Energies

Energy Value Units
SCF Done: -1012.99393144 Eh
Zero-point correction 0.243172 Eh
Thermal correction to Energy 0.267717 Eh
Thermal correction to Enthalpy 0.268661 Eh
Thermal correction to Gibbs Free Energy 0.190042 Eh
Sum of electronic and zero-point Energies -1012.750759 Eh
Sum of electronic and thermal Energies -1012.726214 Eh
Sum of electronic and thermal Enthalpies -1012.725270 Eh
Sum of electronic and thermal Free Energies -1012.803889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3389 1.4176 3.3697 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672

JOB |

Energies

Energy Value Units
SCF Done: -1012.99393144 Eh

Energy Value Units
HF -1012.9939314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3389 1.4176 3.3697 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672

JOB |

Energies

Energy Value Units
SCF Done: -1012.99393144 Eh

Energy Value Units
HF -1012.9939314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3389 1.4176 3.3697 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8414 -64.7674 -89.9889 -1.7409 4.5119 1.3672

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1013.04455300 Eh

Energy Value Units
HF -1013.044553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2961 1.4588 3.3562 4.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1278 -64.6047 -88.6956 -1.9072 4.0532 1.2572

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