GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497663
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: -1012.99494792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6587 -1.6654 2.1866 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -1012.99494792 Eh
Zero-point correction 0.242911 Eh
Thermal correction to Energy 0.267019 Eh
Thermal correction to Enthalpy 0.267963 Eh
Thermal correction to Gibbs Free Energy 0.190866 Eh
Sum of electronic and zero-point Energies -1012.752037 Eh
Sum of electronic and thermal Energies -1012.727929 Eh
Sum of electronic and thermal Enthalpies -1012.726985 Eh
Sum of electronic and thermal Free Energies -1012.804082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6587 -1.6654 2.1866 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -1012.99494792 Eh

Energy Value Units
HF -1012.9949479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6587 -1.6654 2.1866 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -1012.99494792 Eh

Energy Value Units
HF -1012.9949479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6587 -1.6654 2.1866 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771

JOB |

Energies

Energy Value Units
SCF Done: -1013.04513643 Eh

Energy Value Units
HF -1013.0451364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8447 -1.5013 2.1783 2.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4979 -82.9138 -72.3033 -7.5285 -11.0927 -2.0339

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