GENERAL INFO

Title: /53 53_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475110
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H21BIN2O
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: -1052.69369291 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9988 0.2691 1.8684 4.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4483 -115.1938 -131.6913 14.2884 1.1097 4.4410

JOB |

Energies

Energy Value Units
SCF Done: -1052.69369291 Eh
Zero-point correction 0.333551 Eh
Thermal correction to Energy 0.355198 Eh
Thermal correction to Enthalpy 0.356142 Eh
Thermal correction to Gibbs Free Energy 0.273912 Eh
Sum of electronic and zero-point Energies -1052.360142 Eh
Sum of electronic and thermal Energies -1052.338495 Eh
Sum of electronic and thermal Enthalpies -1052.337551 Eh
Sum of electronic and thermal Free Energies -1052.419780 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9988 0.2691 1.8684 4.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4482 -115.1938 -131.6913 14.2884 1.1097 4.4409

JOB |

Energies

Energy Value Units
SCF Done: -1053.52087143 Eh

Energy Value Units
HF -1053.5208714 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8895 0.1954 1.8667 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3201 -116.8065 -132.4259 13.6301 0.7415 4.3486

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