GENERAL INFO

Title: /42 42_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474844
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BIN
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: -808.102775519 Eh

Spin

S^2

S**2 before annihilation = 0.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 -2.0401 0.4993 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4725 -104.2236 -105.1071 -2.1695 1.5142 -1.5060

JOB |

Energies

Energy Value Units
SCF Done: -808.102775519 Eh
Zero-point correction 0.291184 Eh
Thermal correction to Energy 0.309328 Eh
Thermal correction to Enthalpy 0.310272 Eh
Thermal correction to Gibbs Free Energy 0.241615 Eh
Sum of electronic and zero-point Energies -807.811592 Eh
Sum of electronic and thermal Energies -807.793448 Eh
Sum of electronic and thermal Enthalpies -807.792504 Eh
Sum of electronic and thermal Free Energies -807.861161 Eh

Spin

S^2

S**2 before annihilation = 0.7855

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 -2.0401 0.4993 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4725 -104.2236 -105.1071 -2.1695 1.5142 -1.5060

JOB |

Energies

Energy Value Units
SCF Done: -808.660855564 Eh

Energy Value Units
HF -808.6608556 Eh

Spin

S^2

S**2 before annihilation = 0.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 -2.0582 0.5405 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4980 -104.9263 -106.1188 -2.4462 1.6017 -1.2929

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