GENERAL INFO

Title: /33 33_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474630
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BF3IN2
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: -1353.56036100 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1869 -6.4055 -0.2172 8.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0054 -154.4804 -150.0238 13.7361 -4.9417 -2.8346

JOB |

Energies

Energy Value Units
SCF Done: -1353.56036100 Eh
Zero-point correction 0.361388 Eh
Thermal correction to Energy 0.386522 Eh
Thermal correction to Enthalpy 0.387466 Eh
Thermal correction to Gibbs Free Energy 0.301414 Eh
Sum of electronic and zero-point Energies -1353.198973 Eh
Sum of electronic and thermal Energies -1353.173839 Eh
Sum of electronic and thermal Enthalpies -1353.172895 Eh
Sum of electronic and thermal Free Energies -1353.258947 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1869 -6.4055 -0.2172 8.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0055 -154.4804 -150.0238 13.7361 -4.9417 -2.8346

JOB |

Energies

Energy Value Units
SCF Done: -1354.73704782 Eh

Energy Value Units
HF -1354.7370478 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1918 -6.3273 -0.1255 8.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4447 -155.8701 -151.0768 13.9252 -4.7262 -2.7561

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