GENERAL INFO

Title: /2 2_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474314
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BIN5
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: -1099.34528975 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2977 4.8879 1.0217 12.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4043 -114.3892 -144.1739 -13.7361 -0.0114 4.3204

JOB |

Energies

Energy Value Units
SCF Done: -1099.34528975 Eh
Zero-point correction 0.259798 Eh
Thermal correction to Energy 0.280481 Eh
Thermal correction to Enthalpy 0.281425 Eh
Thermal correction to Gibbs Free Energy 0.205212 Eh
Sum of electronic and zero-point Energies -1099.085492 Eh
Sum of electronic and thermal Energies -1099.064809 Eh
Sum of electronic and thermal Enthalpies -1099.063865 Eh
Sum of electronic and thermal Free Energies -1099.140078 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2977 4.8879 1.0217 12.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4044 -114.3892 -144.1739 -13.7360 -0.0114 4.3204

JOB |

Energies

Energy Value Units
SCF Done: -1100.22775529 Eh

Energy Value Units
HF -1100.2277553 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6000 4.9217 1.0664 12.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0100 -114.6625 -145.3632 -13.6281 0.0233 4.4763

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