GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497695
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: -1012.99321085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 0.2398 2.8934 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -1012.99321085 Eh
Zero-point correction 0.242820 Eh
Thermal correction to Energy 0.267001 Eh
Thermal correction to Enthalpy 0.267945 Eh
Thermal correction to Gibbs Free Energy 0.190918 Eh
Sum of electronic and zero-point Energies -1012.750391 Eh
Sum of electronic and thermal Energies -1012.726210 Eh
Sum of electronic and thermal Enthalpies -1012.725266 Eh
Sum of electronic and thermal Free Energies -1012.802293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 0.2398 2.8934 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -1012.99321085 Eh

Energy Value Units
HF -1012.9932108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 0.2398 2.8934 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -1012.99321085 Eh

Energy Value Units
HF -1012.9932108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3804 0.2398 2.8934 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4419 -78.8655 -72.2317 13.8708 -3.7534 -4.8461

JOB |

Energies

Energy Value Units
SCF Done: -1013.04336312 Eh

Energy Value Units
HF -1013.0433631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 0.5388 2.7600 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6579 -78.1958 -71.7942 13.0558 -3.5036 -4.4691

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