GENERAL INFO

Title: /25 25_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474438
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BIN
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: -882.968174955 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7082 -3.2320 0.3265 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2775 -111.6692 -112.6396 3.0913 1.7340 -1.2311

JOB |

Energies

Energy Value Units
SCF Done: -882.968174955 Eh
Zero-point correction 0.283039 Eh
Thermal correction to Energy 0.300818 Eh
Thermal correction to Enthalpy 0.301762 Eh
Thermal correction to Gibbs Free Energy 0.232869 Eh
Sum of electronic and zero-point Energies -882.685136 Eh
Sum of electronic and thermal Energies -882.667357 Eh
Sum of electronic and thermal Enthalpies -882.666413 Eh
Sum of electronic and thermal Free Energies -882.735305 Eh

Spin

S^2

S**2 before annihilation = 0.7903

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7082 -3.2320 0.3265 3.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2775 -111.6692 -112.6396 3.0912 1.7340 -1.2310

JOB |

Energies

Energy Value Units
SCF Done: -883.602643410 Eh

Energy Value Units
HF -883.6026434 Eh

Spin

S^2

S**2 before annihilation = 0.7889

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6380 -3.2280 0.3530 3.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1414 -112.2575 -113.1934 3.5464 1.8818 -1.1723

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