GENERAL INFO

Title: /90 90_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475978
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BIN
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: -810.466463121 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4637 -0.0461 2.2815 3.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4764 -109.3773 -110.6270 9.4240 -5.7249 0.1763

JOB |

Energies

Energy Value Units
SCF Done: -810.466463121 Eh
Zero-point correction 0.342787 Eh
Thermal correction to Energy 0.360008 Eh
Thermal correction to Enthalpy 0.360952 Eh
Thermal correction to Gibbs Free Energy 0.295055 Eh
Sum of electronic and zero-point Energies -810.123676 Eh
Sum of electronic and thermal Energies -810.106455 Eh
Sum of electronic and thermal Enthalpies -810.105511 Eh
Sum of electronic and thermal Free Energies -810.171408 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4637 -0.0461 2.2815 3.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4764 -109.3773 -110.6270 9.4240 -5.7249 0.1763

JOB |

Energies

Energy Value Units
SCF Done: -811.024477628 Eh

Energy Value Units
HF -811.0244776 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4979 0.1335 2.1597 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5776 -110.4221 -111.3658 9.6865 -5.5523 0.2457

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