GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497689
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: -1012.99240745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 -0.7769 -2.6864 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -1012.99240745 Eh
Zero-point correction 0.242386 Eh
Thermal correction to Energy 0.266419 Eh
Thermal correction to Enthalpy 0.267363 Eh
Thermal correction to Gibbs Free Energy 0.189316 Eh
Sum of electronic and zero-point Energies -1012.750022 Eh
Sum of electronic and thermal Energies -1012.725988 Eh
Sum of electronic and thermal Enthalpies -1012.725044 Eh
Sum of electronic and thermal Free Energies -1012.803091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 -0.7769 -2.6864 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -1012.99240745 Eh

Energy Value Units
HF -1012.9924075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 -0.7769 -2.6864 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -1012.99240745 Eh

Energy Value Units
HF -1012.9924075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4964 -0.7769 -2.6864 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110

JOB |

Energies

Energy Value Units
SCF Done: -1013.04253884 Eh

Energy Value Units
HF -1013.0425388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7236 -0.5274 -2.6408 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0641 -71.6206 -88.7484 9.0035 0.0375 4.6646

Report data Creative Commons License
This HTML file Creative Commons License