GENERAL INFO

Title: /72 72_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475568
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BIN3
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: -916.328503397 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2894 -0.3388 -0.5262 0.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1585 -112.3972 -106.4979 6.9645 -1.3072 1.3306

JOB |

Energies

Energy Value Units
SCF Done: -916.328503397 Eh
Zero-point correction 0.284495 Eh
Thermal correction to Energy 0.302573 Eh
Thermal correction to Enthalpy 0.303517 Eh
Thermal correction to Gibbs Free Energy 0.233974 Eh
Sum of electronic and zero-point Energies -916.044009 Eh
Sum of electronic and thermal Energies -916.025930 Eh
Sum of electronic and thermal Enthalpies -916.024986 Eh
Sum of electronic and thermal Free Energies -916.094529 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2894 -0.3388 -0.5262 0.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1585 -112.3972 -106.4979 6.9645 -1.3072 1.3306

JOB |

Energies

Energy Value Units
SCF Done: -917.004139915 Eh

Energy Value Units
HF -917.0041399 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 -0.5526 -0.5307 0.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4317 -113.4288 -107.4610 6.8979 -1.3121 1.2074

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