GENERAL INFO

Title: /34 34_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474656
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BIN
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: -922.250650285 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9617 5.1325 0.0192 7.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6133 -108.3631 -123.0051 -11.8195 -4.4017 -2.3593

JOB |

Energies

Energy Value Units
SCF Done: -922.250650285 Eh
Zero-point correction 0.309479 Eh
Thermal correction to Energy 0.330018 Eh
Thermal correction to Enthalpy 0.330962 Eh
Thermal correction to Gibbs Free Energy 0.251309 Eh
Sum of electronic and zero-point Energies -921.941171 Eh
Sum of electronic and thermal Energies -921.920632 Eh
Sum of electronic and thermal Enthalpies -921.919688 Eh
Sum of electronic and thermal Free Energies -921.999342 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9617 5.1326 0.0192 7.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6133 -108.3632 -123.0051 -11.8196 -4.4017 -2.3593

JOB |

Energies

Energy Value Units
SCF Done: -922.924931131 Eh

Energy Value Units
HF -922.9249311 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0119 4.9587 0.0201 7.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3241 -108.8617 -123.8617 -11.8321 -4.5619 -2.4111

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