GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496524
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.035826854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4810 1.5424 1.8158 4.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5876 -63.6750 -70.1503 4.4895 -11.8725 4.3064

JOB |

Energies

Energy Value Units
SCF Done: -860.035826854 Eh
Zero-point correction 0.191761 Eh
Thermal correction to Energy 0.210893 Eh
Thermal correction to Enthalpy 0.211837 Eh
Thermal correction to Gibbs Free Energy 0.145548 Eh
Sum of electronic and zero-point Energies -859.844066 Eh
Sum of electronic and thermal Energies -859.824934 Eh
Sum of electronic and thermal Enthalpies -859.823990 Eh
Sum of electronic and thermal Free Energies -859.890279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4810 1.5424 1.8158 4.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5876 -63.6749 -70.1503 4.4895 -11.8725 4.3064

JOB |

Energies

Energy Value Units
SCF Done: -860.035826854 Eh

Energy Value Units
HF -860.0358269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4810 1.5424 1.8158 4.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5876 -63.6750 -70.1503 4.4895 -11.8725 4.3064

JOB |

Energies

Energy Value Units
SCF Done: -860.035826854 Eh

Energy Value Units
HF -860.0358269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4810 1.5424 1.8158 4.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5876 -63.6750 -70.1503 4.4895 -11.8725 4.3064

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -860.080004072 Eh

Energy Value Units
HF -860.0800041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5781 1.3710 1.8198 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1325 -62.9068 -69.3216 4.1199 -11.2919 3.9994

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