GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496674
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: -1471.88206170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 2.1435 -3.2134 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029

JOB |

Energies

Energy Value Units
SCF Done: -1471.88206170 Eh
Zero-point correction 0.398408 Eh
Thermal correction to Energy 0.436204 Eh
Thermal correction to Enthalpy 0.437148 Eh
Thermal correction to Gibbs Free Energy 0.329871 Eh
Sum of electronic and zero-point Energies -1471.483654 Eh
Sum of electronic and thermal Energies -1471.445858 Eh
Sum of electronic and thermal Enthalpies -1471.444914 Eh
Sum of electronic and thermal Free Energies -1471.552191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 2.1435 -3.2134 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029

JOB |

Energies

Energy Value Units
SCF Done: -1471.88206170 Eh

Energy Value Units
HF -1471.8820617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 2.1435 -3.2134 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029

JOB |

Energies

Energy Value Units
SCF Done: -1471.88206170 Eh

Energy Value Units
HF -1471.8820617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1643 2.1435 -3.2134 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2979 -121.1579 -128.4073 -7.6645 6.7038 2.4029

JOB |

Energies

Energy Value Units
SCF Done: -1471.94880576 Eh

Energy Value Units
HF -1471.9488058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 2.4098 -3.0059 4.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2472 -120.0933 -126.3356 -7.2015 6.1284 2.3473

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