GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496712
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.88225421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2415 2.2595 -3.1077 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723

JOB |

Energies

Energy Value Units
SCF Done: -1471.88225421 Eh
Zero-point correction 0.398554 Eh
Thermal correction to Energy 0.436319 Eh
Thermal correction to Enthalpy 0.437263 Eh
Thermal correction to Gibbs Free Energy 0.330058 Eh
Sum of electronic and zero-point Energies -1471.483700 Eh
Sum of electronic and thermal Energies -1471.445935 Eh
Sum of electronic and thermal Enthalpies -1471.444991 Eh
Sum of electronic and thermal Free Energies -1471.552196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2415 2.2595 -3.1077 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723

JOB |

Energies

Energy Value Units
SCF Done: -1471.88225421 Eh

Energy Value Units
HF -1471.8822542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2415 2.2595 -3.1077 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723

JOB |

Energies

Energy Value Units
SCF Done: -1471.88225421 Eh

Energy Value Units
HF -1471.8822542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2415 2.2595 -3.1077 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1185 -123.7404 -127.9062 -4.0910 4.5005 -5.6723

JOB |

Energies

Energy Value Units
SCF Done: -1471.94896816 Eh

Energy Value Units
HF -1471.9489682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0545 2.5143 -2.9031 4.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2029 -122.5542 -125.8251 -3.7964 4.0812 -5.2797

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