GENERAL INFO

Title: /4 4_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474784
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN3O2
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: -1141.47220708 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9425 4.2967 0.9494 10.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5359 -119.2713 -132.6744 -14.9610 -0.5578 0.9789

JOB |

Energies

Energy Value Units
SCF Done: -1141.47220708 Eh
Zero-point correction 0.280870 Eh
Thermal correction to Energy 0.302219 Eh
Thermal correction to Enthalpy 0.303163 Eh
Thermal correction to Gibbs Free Energy 0.225181 Eh
Sum of electronic and zero-point Energies -1141.191338 Eh
Sum of electronic and thermal Energies -1141.169988 Eh
Sum of electronic and thermal Enthalpies -1141.169044 Eh
Sum of electronic and thermal Free Energies -1141.247026 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9425 4.2967 0.9494 10.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5358 -119.2713 -132.6744 -14.9611 -0.5578 0.9789

JOB |

Energies

Energy Value Units
SCF Done: -1142.40576674 Eh

Energy Value Units
HF -1142.4057667 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1499 4.2918 0.9916 11.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7585 -119.8414 -133.2355 -15.1603 -0.5790 0.9717

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