GENERAL INFO

Title: /93 93_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476036
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H26BIP
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: -1516.93378500 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 -0.1179 5.8648 5.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2339 -168.5152 -183.6722 -0.3326 -3.3796 0.5880

JOB |

Energies

Energy Value Units
SCF Done: -1516.93378500 Eh
Zero-point correction 0.419966 Eh
Thermal correction to Energy 0.446727 Eh
Thermal correction to Enthalpy 0.447671 Eh
Thermal correction to Gibbs Free Energy 0.357338 Eh
Sum of electronic and zero-point Energies -1516.513819 Eh
Sum of electronic and thermal Energies -1516.487058 Eh
Sum of electronic and thermal Enthalpies -1516.486114 Eh
Sum of electronic and thermal Free Energies -1516.576447 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 -0.1179 5.8648 5.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2339 -168.5152 -183.6722 -0.3326 -3.3796 0.5879

JOB |

Energies

Energy Value Units
SCF Done: -1517.99519384 Eh

Energy Value Units
HF -1517.9951938 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8329 -0.1145 5.8023 5.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1613 -169.1978 -184.3683 -0.3073 -3.8777 0.5251

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