GENERAL INFO

Title: /63 63_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475351
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H55BIN2
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: -1797.51628305 Eh

Spin

S^2

S**2 before annihilation = 0.7975

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2519 0.9401 -4.3392 5.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1391 -248.7331 -267.3644 2.1948 -2.2084 1.7253

JOB |

Energies

Energy Value Units
SCF Done: -1797.51628305 Eh
Zero-point correction 0.834020 Eh
Thermal correction to Energy 0.879250 Eh
Thermal correction to Enthalpy 0.880194 Eh
Thermal correction to Gibbs Free Energy 0.753656 Eh
Sum of electronic and zero-point Energies -1796.682263 Eh
Sum of electronic and thermal Energies -1796.637033 Eh
Sum of electronic and thermal Enthalpies -1796.636089 Eh
Sum of electronic and thermal Free Energies -1796.762627 Eh

Spin

S^2

S**2 before annihilation = 0.7975

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2519 0.9401 -4.3392 5.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1392 -248.7331 -267.3644 2.1948 -2.2084 1.7253

JOB |

Energies

Energy Value Units
SCF Done: -1799.11182532 Eh

Energy Value Units
HF -1799.1118253 Eh

Spin

S^2

S**2 before annihilation = 0.7988

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1599 0.8813 -4.2048 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.5519 -250.4839 -269.5412 2.4406 -2.1594 1.7431

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