GENERAL INFO

Title: /132 132_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476883
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H31BIN2O2
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: -1552.56153829 Eh

Spin

S^2

S**2 before annihilation = 0.7974

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -2.6331 1.8677 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1542 -203.4167 -213.1236 -6.4024 -4.8276 5.6819

JOB |

Energies

Energy Value Units
SCF Done: -1552.56153829 Eh
Zero-point correction 0.518373 Eh
Thermal correction to Energy 0.547623 Eh
Thermal correction to Enthalpy 0.548567 Eh
Thermal correction to Gibbs Free Energy 0.451731 Eh
Sum of electronic and zero-point Energies -1552.043166 Eh
Sum of electronic and thermal Energies -1552.013915 Eh
Sum of electronic and thermal Enthalpies -1552.012971 Eh
Sum of electronic and thermal Free Energies -1552.109807 Eh

Spin

S^2

S**2 before annihilation = 0.7974

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0858 -2.6331 1.8677 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1541 -203.4167 -213.1236 -6.4024 -4.8276 5.6818

JOB |

Energies

Energy Value Units
SCF Done: -1553.91604650 Eh

Energy Value Units
HF -1553.9160465 Eh

Spin

S^2

S**2 before annihilation = 0.7987

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0902 -2.7442 1.9133 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8847 -204.1573 -213.4895 -5.9692 -4.6291 4.8045

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