GENERAL INFO

Title: /134 134_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476924
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BIN
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: -768.795764874 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9574 -0.0595 -3.5871 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1534 -97.6240 -107.6334 0.0459 3.3404 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -768.795764874 Eh
Zero-point correction 0.262308 Eh
Thermal correction to Energy 0.280001 Eh
Thermal correction to Enthalpy 0.280945 Eh
Thermal correction to Gibbs Free Energy 0.206472 Eh
Sum of electronic and zero-point Energies -768.533457 Eh
Sum of electronic and thermal Energies -768.515764 Eh
Sum of electronic and thermal Enthalpies -768.514820 Eh
Sum of electronic and thermal Free Energies -768.589293 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9574 -0.0595 -3.5871 6.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1534 -97.6240 -107.6334 0.0459 3.3404 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -769.311458074 Eh

Energy Value Units
HF -769.3114581 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8742 -0.0554 -3.2969 6.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5089 -98.3550 -108.4619 0.0447 3.2032 -0.1399

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