GENERAL INFO

Title: /46 46_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474923
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H19BIN2
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: -938.313204990 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5287 -6.2934 -2.1877 8.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5033 -122.3618 -121.3774 1.5305 -4.6752 3.4114

JOB |

Energies

Energy Value Units
SCF Done: -938.313204990 Eh
Zero-point correction 0.299545 Eh
Thermal correction to Energy 0.319258 Eh
Thermal correction to Enthalpy 0.320202 Eh
Thermal correction to Gibbs Free Energy 0.246053 Eh
Sum of electronic and zero-point Energies -938.013660 Eh
Sum of electronic and thermal Energies -937.993947 Eh
Sum of electronic and thermal Enthalpies -937.993003 Eh
Sum of electronic and thermal Free Energies -938.067152 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5287 -6.2934 -2.1877 8.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5033 -122.3618 -121.3774 1.5305 -4.6752 3.4113

JOB |

Energies

Energy Value Units
SCF Done: -939.005372854 Eh

Energy Value Units
HF -939.0053729 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3619 -6.2195 -2.0748 7.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8436 -123.8899 -122.2268 1.2661 -4.6056 3.2487

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