GENERAL INFO

Title: /59 59_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475239
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.007632089 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 0.0128 5.0302 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2555 -92.3278 -108.3228 0.0144 -8.8433 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -786.007632089 Eh
Zero-point correction 0.273027 Eh
Thermal correction to Energy 0.289634 Eh
Thermal correction to Enthalpy 0.290578 Eh
Thermal correction to Gibbs Free Energy 0.224832 Eh
Sum of electronic and zero-point Energies -785.734605 Eh
Sum of electronic and thermal Energies -785.717998 Eh
Sum of electronic and thermal Enthalpies -785.717054 Eh
Sum of electronic and thermal Free Energies -785.782800 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 0.0128 5.0302 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2555 -92.3278 -108.3228 0.0144 -8.8433 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -786.543867802 Eh

Energy Value Units
HF -786.5438678 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9921 0.0130 4.9544 5.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2052 -93.3410 -109.0860 0.0142 -8.7188 -0.0285

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