GENERAL INFO

Title: /131 131_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476860
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H26BIP
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: -1060.15847292 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6385 -1.1078 0.8985 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8887 -118.3789 -112.1995 -22.0372 -3.7051 0.4609

JOB |

Energies

Energy Value Units
SCF Done: -1060.15847292 Eh
Zero-point correction 0.343211 Eh
Thermal correction to Energy 0.364930 Eh
Thermal correction to Enthalpy 0.365874 Eh
Thermal correction to Gibbs Free Energy 0.288682 Eh
Sum of electronic and zero-point Energies -1059.815262 Eh
Sum of electronic and thermal Energies -1059.793543 Eh
Sum of electronic and thermal Enthalpies -1059.792599 Eh
Sum of electronic and thermal Free Energies -1059.869791 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6385 -1.1078 0.8985 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8887 -118.3789 -112.1994 -22.0372 -3.7051 0.4609

JOB |

Energies

Energy Value Units
SCF Done: -1060.74912416 Eh

Energy Value Units
HF -1060.7491242 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5520 -0.9912 0.9437 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8663 -119.3386 -112.9779 -21.8909 -3.7744 0.3535

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