GENERAL INFO

Title: /84 84_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475821
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H25BIN4
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: -975.193984172 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 0.4415 0.7749 0.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7169 -125.5369 -123.1847 -9.6485 -7.5016 -4.3148

JOB |

Energies

Energy Value Units
SCF Done: -975.193984172 Eh
Zero-point correction 0.365548 Eh
Thermal correction to Energy 0.389075 Eh
Thermal correction to Enthalpy 0.390019 Eh
Thermal correction to Gibbs Free Energy 0.308392 Eh
Sum of electronic and zero-point Energies -974.828436 Eh
Sum of electronic and thermal Energies -974.804909 Eh
Sum of electronic and thermal Enthalpies -974.803965 Eh
Sum of electronic and thermal Free Energies -974.885592 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 0.4415 0.7749 0.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7170 -125.5369 -123.1847 -9.6485 -7.5016 -4.3148

JOB |

Energies

Energy Value Units
SCF Done: -975.938677944 Eh

Energy Value Units
HF -975.9386779 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 0.5298 0.8458 0.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3316 -127.1839 -124.4415 -9.7437 -7.4758 -4.4785

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