GENERAL INFO

Title: /118 118_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476575
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BF9IO3P
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2177.88040632 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7701 -0.7207 0.9362 1.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8072 -180.4104 -170.9373 -0.6482 -5.1312 -3.8186

JOB |

Energies

Energy Value Units
SCF Done: -2177.88040632 Eh
Zero-point correction 0.292356 Eh
Thermal correction to Energy 0.322162 Eh
Thermal correction to Enthalpy 0.323106 Eh
Thermal correction to Gibbs Free Energy 0.225651 Eh
Sum of electronic and zero-point Energies -2177.588051 Eh
Sum of electronic and thermal Energies -2177.558244 Eh
Sum of electronic and thermal Enthalpies -2177.557300 Eh
Sum of electronic and thermal Free Energies -2177.654755 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7701 -0.7207 0.9362 1.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8072 -180.4104 -170.9373 -0.6482 -5.1312 -3.8186

JOB |

Energies

Energy Value Units
SCF Done: -2179.84211871 Eh

Energy Value Units
HF -2179.8421187 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8086 -0.7581 1.0056 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1147 -181.1480 -171.7196 -1.2595 -4.2945 -4.2661

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