GENERAL INFO

Title: /127 127_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476772
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C7H15BIN2
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: -707.454431425 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 6.0414 -0.5614 6.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5565 -89.6355 -85.3259 12.9761 -1.2019 -2.3622

JOB |

Energies

Energy Value Units
SCF Done: -707.454431425 Eh
Zero-point correction 0.215044 Eh
Thermal correction to Energy 0.228977 Eh
Thermal correction to Enthalpy 0.229921 Eh
Thermal correction to Gibbs Free Energy 0.169703 Eh
Sum of electronic and zero-point Energies -707.239388 Eh
Sum of electronic and thermal Energies -707.225455 Eh
Sum of electronic and thermal Enthalpies -707.224511 Eh
Sum of electronic and thermal Free Energies -707.284729 Eh

Spin

S^2

S**2 before annihilation = 0.7706

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 6.0414 -0.5614 6.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5565 -89.6355 -85.3259 12.9761 -1.2019 -2.3622

JOB |

Energies

Energy Value Units
SCF Done: -707.909209926 Eh

Energy Value Units
HF -707.9092099 Eh

Spin

S^2

S**2 before annihilation = 0.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 5.9027 -0.5423 5.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6781 -90.1816 -85.9734 12.6487 -1.1162 -2.2793

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