GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495518
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.069425415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.0484 -0.8914 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145

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Energies

Energy Value Units
SCF Done: -707.069425415 Eh
Zero-point correction 0.138729 Eh
Thermal correction to Energy 0.154774 Eh
Thermal correction to Enthalpy 0.155718 Eh
Thermal correction to Gibbs Free Energy 0.093651 Eh
Sum of electronic and zero-point Energies -706.930697 Eh
Sum of electronic and thermal Energies -706.914652 Eh
Sum of electronic and thermal Enthalpies -706.913708 Eh
Sum of electronic and thermal Free Energies -706.975775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.0484 -0.8914 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145

JOB |

Energies

Energy Value Units
SCF Done: -707.069425415 Eh

Energy Value Units
HF -707.0694254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.0484 -0.8914 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145

JOB |

Energies

Energy Value Units
SCF Done: -707.069425415 Eh

Energy Value Units
HF -707.0694254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.0484 -0.8914 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0040 -53.7746 -54.3138 0.0031 -0.0007 9.6145

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.109367409 Eh

Energy Value Units
HF -707.1093674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.1306 -0.8986 2.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6850 -53.1761 -54.0084 0.0030 -0.0006 9.1436

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