GENERAL INFO

Title: /80 80_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475743
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BIN2
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: -863.387709990 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2187 -6.2751 0.0635 8.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8958 -104.6552 -106.8907 17.7882 -1.0648 0.1777

JOB |

Energies

Energy Value Units
SCF Done: -863.387709990 Eh
Zero-point correction 0.310272 Eh
Thermal correction to Energy 0.329068 Eh
Thermal correction to Enthalpy 0.330012 Eh
Thermal correction to Gibbs Free Energy 0.255413 Eh
Sum of electronic and zero-point Energies -863.077438 Eh
Sum of electronic and thermal Energies -863.058642 Eh
Sum of electronic and thermal Enthalpies -863.057698 Eh
Sum of electronic and thermal Free Energies -863.132297 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2187 -6.2751 0.0635 8.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8958 -104.6552 -106.8907 17.7882 -1.0648 0.1777

JOB |

Energies

Energy Value Units
SCF Done: -864.002713768 Eh

Energy Value Units
HF -864.0027138 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3334 -6.0382 0.0666 8.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4372 -105.5332 -107.9315 17.6054 -1.0325 0.1897

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