GENERAL INFO

Title: /93 93_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476038
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H26BIP
Calculation type: Geometry optimization TS
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: -1516.93088625 Eh

Spin

S^2

S**2 before annihilation = 0.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4430 -0.1676 4.4882 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3231 -165.1570 -179.7428 -0.5624 -5.1304 0.4795

JOB |

Energies

Energy Value Units
SCF Done: -1516.93088625 Eh
Zero-point correction 0.419250 Eh
Thermal correction to Energy 0.445351 Eh
Thermal correction to Enthalpy 0.446296 Eh
Thermal correction to Gibbs Free Energy 0.357079 Eh
Sum of electronic and zero-point Energies -1516.511636 Eh
Sum of electronic and thermal Energies -1516.485535 Eh
Sum of electronic and thermal Enthalpies -1516.484591 Eh
Sum of electronic and thermal Free Energies -1516.573807 Eh

Spin

S^2

S**2 before annihilation = 0.7765

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4430 -0.1676 4.4882 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3231 -165.1570 -179.7428 -0.5624 -5.1304 0.4795

JOB |

Energies

Energy Value Units
SCF Done: -1517.99167856 Eh

Energy Value Units
HF -1517.9916786 Eh

Spin

S^2

S**2 before annihilation = 0.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2636 -0.1813 4.3750 5.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1167 -165.8934 -180.4185 -0.5031 -5.1684 0.5747

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