GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498603
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.549690131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7449 -1.5592 0.7111 6.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8688 -57.4875 -60.1910 2.6457 -1.9684 -7.5128

JOB |

Energies

Energy Value Units
SCF Done: -783.549690131 Eh
Zero-point correction 0.165002 Eh
Thermal correction to Energy 0.183207 Eh
Thermal correction to Enthalpy 0.184151 Eh
Thermal correction to Gibbs Free Energy 0.118147 Eh
Sum of electronic and zero-point Energies -783.384688 Eh
Sum of electronic and thermal Energies -783.366484 Eh
Sum of electronic and thermal Enthalpies -783.365539 Eh
Sum of electronic and thermal Free Energies -783.431543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7449 -1.5592 0.7111 6.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8688 -57.4875 -60.1910 2.6457 -1.9684 -7.5128

JOB |

Energies

Energy Value Units
SCF Done: -783.549690131 Eh

Energy Value Units
HF -783.5496901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7449 -1.5592 0.7111 6.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8688 -57.4875 -60.1910 2.6457 -1.9684 -7.5128

JOB |

Energies

Energy Value Units
SCF Done: -783.549690131 Eh

Energy Value Units
HF -783.5496901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7449 -1.5592 0.7111 6.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8688 -57.4875 -60.1910 2.6457 -1.9684 -7.5128

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591750407 Eh

Energy Value Units
HF -783.5917504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6086 -1.3984 0.7349 6.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6403 -56.8102 -59.5385 2.4934 -1.7993 -7.0996

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