GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498629
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: -783.548934890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 0.7096 0.2361 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806

JOB |

Energies

Energy Value Units
SCF Done: -783.548934890 Eh
Zero-point correction 0.164198 Eh
Thermal correction to Energy 0.182658 Eh
Thermal correction to Enthalpy 0.183603 Eh
Thermal correction to Gibbs Free Energy 0.117202 Eh
Sum of electronic and zero-point Energies -783.384737 Eh
Sum of electronic and thermal Energies -783.366277 Eh
Sum of electronic and thermal Enthalpies -783.365332 Eh
Sum of electronic and thermal Free Energies -783.431733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 0.7096 0.2361 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806

JOB |

Energies

Energy Value Units
SCF Done: -783.548934890 Eh

Energy Value Units
HF -783.5489349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 0.7096 0.2361 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806

JOB |

Energies

Energy Value Units
SCF Done: -783.548934890 Eh

Energy Value Units
HF -783.5489349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 0.7096 0.2361 0.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1984 -55.1543 -66.7211 -6.6846 -4.7279 -7.9806

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.591864332 Eh

Energy Value Units
HF -783.5918643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3405 0.9243 0.2347 1.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4745 -54.9150 -65.8758 -6.3138 -4.4752 -7.6164

Report data Creative Commons License
This HTML file Creative Commons License