GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497719
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: -1012.99705250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2803 -0.8885 2.3328 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519

JOB |

Energies

Energy Value Units
SCF Done: -1012.99705250 Eh
Zero-point correction 0.243325 Eh
Thermal correction to Energy 0.267304 Eh
Thermal correction to Enthalpy 0.268248 Eh
Thermal correction to Gibbs Free Energy 0.191083 Eh
Sum of electronic and zero-point Energies -1012.753728 Eh
Sum of electronic and thermal Energies -1012.729749 Eh
Sum of electronic and thermal Enthalpies -1012.728804 Eh
Sum of electronic and thermal Free Energies -1012.805970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2803 -0.8885 2.3328 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519

JOB |

Energies

Energy Value Units
SCF Done: -1012.99705250 Eh

Energy Value Units
HF -1012.9970525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2803 -0.8885 2.3328 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519

JOB |

Energies

Energy Value Units
SCF Done: -1012.99705250 Eh

Energy Value Units
HF -1012.9970525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2803 -0.8885 2.3328 2.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3035 -93.7438 -75.7871 -4.3022 -5.2740 -10.7519

JOB |

Energies

Energy Value Units
SCF Done: -1013.04689351 Eh

Energy Value Units
HF -1013.0468935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4485 -0.5531 2.2762 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2885 -91.9649 -75.2644 -4.1736 -5.0815 -10.3381

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