GENERAL INFO

Title: /58 58_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475218
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BINO2
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: -958.446478568 Eh

Spin

S^2

S**2 before annihilation = 0.7818

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 1.0161 1.7638 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5488 -104.1930 -113.8206 -2.4050 2.1631 -0.4379

JOB |

Energies

Energy Value Units
SCF Done: -958.446478568 Eh
Zero-point correction 0.303828 Eh
Thermal correction to Energy 0.324052 Eh
Thermal correction to Enthalpy 0.324996 Eh
Thermal correction to Gibbs Free Energy 0.250226 Eh
Sum of electronic and zero-point Energies -958.142651 Eh
Sum of electronic and thermal Energies -958.122427 Eh
Sum of electronic and thermal Enthalpies -958.121482 Eh
Sum of electronic and thermal Free Energies -958.196252 Eh

Spin

S^2

S**2 before annihilation = 0.7818

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9851 1.0161 1.7638 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5488 -104.1930 -113.8206 -2.4050 2.1631 -0.4379

JOB |

Energies

Energy Value Units
SCF Done: -959.180215508 Eh

Energy Value Units
HF -959.1802155 Eh

Spin

S^2

S**2 before annihilation = 0.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7204 0.7443 1.7630 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3282 -105.8875 -114.7048 -2.5005 2.2821 -0.4578

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