GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497711
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: -1012.99497227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 3.4772 0.0813 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456

JOB |

Energies

Energy Value Units
SCF Done: -1012.99497226 Eh
Zero-point correction 0.243952 Eh
Thermal correction to Energy 0.267741 Eh
Thermal correction to Enthalpy 0.268685 Eh
Thermal correction to Gibbs Free Energy 0.193285 Eh
Sum of electronic and zero-point Energies -1012.751020 Eh
Sum of electronic and thermal Energies -1012.727231 Eh
Sum of electronic and thermal Enthalpies -1012.726287 Eh
Sum of electronic and thermal Free Energies -1012.801688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 3.4772 0.0813 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456

JOB |

Energies

Energy Value Units
SCF Done: -1012.99497227 Eh

Energy Value Units
HF -1012.9949723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 3.4772 0.0813 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456

JOB |

Energies

Energy Value Units
SCF Done: -1012.99497227 Eh

Energy Value Units
HF -1012.9949723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3161 3.4772 0.0813 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2987 -81.2113 -83.9234 -13.1512 7.6034 -0.5456

JOB |

Energies

Energy Value Units
SCF Done: -1013.04566474 Eh

Energy Value Units
HF -1013.0456647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5048 3.0310 0.1095 3.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0361 -80.1518 -82.7857 -12.5616 7.1712 -0.4971

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