GENERAL INFO

Title: /53 53_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475111
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: -1052.70885515 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3816 6.8936 4.1045 8.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0782 -108.0149 -135.5137 0.5782 -7.3523 2.8194

JOB |

Energies

Energy Value Units
SCF Done: -1052.70885515 Eh
Zero-point correction 0.331621 Eh
Thermal correction to Energy 0.354509 Eh
Thermal correction to Enthalpy 0.355453 Eh
Thermal correction to Gibbs Free Energy 0.268437 Eh
Sum of electronic and zero-point Energies -1052.377234 Eh
Sum of electronic and thermal Energies -1052.354346 Eh
Sum of electronic and thermal Enthalpies -1052.353402 Eh
Sum of electronic and thermal Free Energies -1052.440419 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3816 6.8936 4.1045 8.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0782 -108.0149 -135.5137 0.5782 -7.3523 2.8194

JOB |

Energies

Energy Value Units
SCF Done: -1053.53311435 Eh

Energy Value Units
HF -1053.5331144 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5078 6.6928 3.8713 8.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7453 -109.4463 -136.5613 0.8356 -6.8328 3.1211

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