GENERAL INFO

Title: /11 11_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474132
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BF6IN3
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: -1588.47468618 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4524 3.6980 1.1724 9.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8348 -136.1696 -158.7323 -21.8274 -3.9672 4.0917

JOB |

Energies

Energy Value Units
SCF Done: -1588.47468618 Eh
Zero-point correction 0.272896 Eh
Thermal correction to Energy 0.297112 Eh
Thermal correction to Enthalpy 0.298057 Eh
Thermal correction to Gibbs Free Energy 0.213113 Eh
Sum of electronic and zero-point Energies -1588.201791 Eh
Sum of electronic and thermal Energies -1588.177574 Eh
Sum of electronic and thermal Enthalpies -1588.176630 Eh
Sum of electronic and thermal Free Energies -1588.261573 Eh

Spin

S^2

S**2 before annihilation = 0.7598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4524 3.6980 1.1724 9.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8348 -136.1696 -158.7323 -21.8274 -3.9672 4.0917

JOB |

Energies

Energy Value Units
SCF Done: -1589.95445440 Eh

Energy Value Units
HF -1589.9544544 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5112 3.5947 1.1806 9.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8961 -136.7058 -159.8211 -22.1386 -4.1829 4.1211

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