GENERAL INFO

Title: /66 66_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475414
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BIN2
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: -902.601381568 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6066 -3.8464 1.5554 4.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9972 -117.0851 -111.4747 -7.4141 3.0148 3.2520

JOB |

Energies

Energy Value Units
SCF Done: -902.601381568 Eh
Zero-point correction 0.337554 Eh
Thermal correction to Energy 0.358223 Eh
Thermal correction to Enthalpy 0.359167 Eh
Thermal correction to Gibbs Free Energy 0.280967 Eh
Sum of electronic and zero-point Energies -902.263828 Eh
Sum of electronic and thermal Energies -902.243159 Eh
Sum of electronic and thermal Enthalpies -902.242215 Eh
Sum of electronic and thermal Free Energies -902.320414 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6066 -3.8464 1.5554 4.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9972 -117.0851 -111.4747 -7.4141 3.0148 3.2520

JOB |

Energies

Energy Value Units
SCF Done: -903.260111640 Eh

Energy Value Units
HF -903.2601116 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6606 -3.7281 1.5529 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8322 -118.3170 -112.5596 -7.2480 3.0192 3.2739

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