GENERAL INFO

Title: /113 1tay_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476469
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H18BIN3
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: -802.036059550 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1140 2.0155 2.9671 6.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8249 -89.0213 -109.9461 6.4492 2.3283 1.7852

JOB |

Energies

Energy Value Units
SCF Done: -802.036059550 Eh
Zero-point correction 0.259697 Eh
Thermal correction to Energy 0.277474 Eh
Thermal correction to Enthalpy 0.278418 Eh
Thermal correction to Gibbs Free Energy 0.206873 Eh
Sum of electronic and zero-point Energies -801.776362 Eh
Sum of electronic and thermal Energies -801.758586 Eh
Sum of electronic and thermal Enthalpies -801.757642 Eh
Sum of electronic and thermal Free Energies -801.829186 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1140 2.0155 2.9671 6.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8249 -89.0213 -109.9461 6.4492 2.3283 1.7852

JOB |

Energies

Energy Value Units
SCF Done: -802.591876403 Eh

Energy Value Units
HF -802.5918764 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1531 1.9942 2.7782 6.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2803 -89.9275 -110.5876 6.5252 2.3639 1.8899

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