GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497683
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: -1012.99610642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7160 0.4657 1.3331 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -1012.99610642 Eh
Zero-point correction 0.243531 Eh
Thermal correction to Energy 0.267450 Eh
Thermal correction to Enthalpy 0.268394 Eh
Thermal correction to Gibbs Free Energy 0.192131 Eh
Sum of electronic and zero-point Energies -1012.752575 Eh
Sum of electronic and thermal Energies -1012.728656 Eh
Sum of electronic and thermal Enthalpies -1012.727712 Eh
Sum of electronic and thermal Free Energies -1012.803975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7160 0.4657 1.3331 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -1012.99610642 Eh

Energy Value Units
HF -1012.9961064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7160 0.4657 1.3331 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -1012.99610642 Eh

Energy Value Units
HF -1012.9961064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7160 0.4657 1.3331 2.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0321 -71.0975 -89.3217 8.0621 -3.6322 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -1013.04598831 Eh

Energy Value Units
HF -1013.0459883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4668 0.3988 1.4939 2.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5964 -70.5928 -88.1152 7.6044 -3.4714 0.9840

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