GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496662
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: -1471.88308238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 3.6999 2.2534 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0860 -124.9720 -123.8888 -11.6509 -5.6680 4.2241

JOB |

Energies

Energy Value Units
SCF Done: -1471.88308238 Eh
Zero-point correction 0.399715 Eh
Thermal correction to Energy 0.437139 Eh
Thermal correction to Enthalpy 0.438083 Eh
Thermal correction to Gibbs Free Energy 0.332988 Eh
Sum of electronic and zero-point Energies -1471.483367 Eh
Sum of electronic and thermal Energies -1471.445943 Eh
Sum of electronic and thermal Enthalpies -1471.444999 Eh
Sum of electronic and thermal Free Energies -1471.550094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 3.6999 2.2534 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0859 -124.9720 -123.8888 -11.6509 -5.6680 4.2241

JOB |

Energies

Energy Value Units
SCF Done: -1471.88308238 Eh

Energy Value Units
HF -1471.8830824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 3.6999 2.2534 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0860 -124.9720 -123.8888 -11.6509 -5.6680 4.2241

JOB |

Energies

Energy Value Units
SCF Done: -1471.88308238 Eh

Energy Value Units
HF -1471.8830824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 3.6999 2.2534 4.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0860 -124.9720 -123.8888 -11.6509 -5.6680 4.2241

JOB |

Energies

Energy Value Units
SCF Done: -1471.94920448 Eh

Energy Value Units
HF -1471.9492045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4584 3.3813 2.3633 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5916 -123.0884 -122.5863 -10.9932 -5.5526 3.8783

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