GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497743
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: -1012.99467062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 -3.4487 -1.2495 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649

JOB |

Energies

Energy Value Units
SCF Done: -1012.99467062 Eh
Zero-point correction 0.242076 Eh
Thermal correction to Energy 0.266366 Eh
Thermal correction to Enthalpy 0.267310 Eh
Thermal correction to Gibbs Free Energy 0.189668 Eh
Sum of electronic and zero-point Energies -1012.752594 Eh
Sum of electronic and thermal Energies -1012.728305 Eh
Sum of electronic and thermal Enthalpies -1012.727361 Eh
Sum of electronic and thermal Free Energies -1012.805003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 -3.4487 -1.2495 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649

JOB |

Energies

Energy Value Units
SCF Done: -1012.99467062 Eh

Energy Value Units
HF -1012.9946706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 -3.4487 -1.2495 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649

JOB |

Energies

Energy Value Units
SCF Done: -1012.99467062 Eh

Energy Value Units
HF -1012.9946706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1992 -3.4487 -1.2495 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2512 -91.7523 -85.3835 -2.3063 -1.4222 -5.1649

JOB |

Energies

Energy Value Units
SCF Done: -1013.04523666 Eh

Energy Value Units
HF -1013.0452367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3386 -2.9528 -1.1276 3.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9614 -90.1680 -84.4353 -2.1465 -1.3702 -4.9963

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