GENERAL INFO

Title: /124 124_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476710
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H22BIN
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: -733.102164333 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9491 3.6499 1.9140 6.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9517 -96.7770 -101.7113 2.4254 0.6989 -0.9137

JOB |

Energies

Energy Value Units
SCF Done: -733.102164333 Eh
Zero-point correction 0.304471 Eh
Thermal correction to Energy 0.321037 Eh
Thermal correction to Enthalpy 0.321981 Eh
Thermal correction to Gibbs Free Energy 0.256281 Eh
Sum of electronic and zero-point Energies -732.797693 Eh
Sum of electronic and thermal Energies -732.781128 Eh
Sum of electronic and thermal Enthalpies -732.780184 Eh
Sum of electronic and thermal Free Energies -732.845883 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9491 3.6499 1.9140 6.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9517 -96.7770 -101.7113 2.4254 0.6989 -0.9137

JOB |

Energies

Energy Value Units
SCF Done: -733.582897472 Eh

Energy Value Units
HF -733.5828975 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9150 3.6155 1.8927 6.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7522 -97.7350 -102.4675 1.7053 0.7487 -0.8793

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