GENERAL INFO

Title: /60 60_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475281
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H35BIN2
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: -1252.49647966 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6708 -5.0361 3.0102 6.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6591 -165.0636 -171.9680 -8.4062 3.2722 5.2947

JOB |

Energies

Energy Value Units
SCF Done: -1252.49647966 Eh
Zero-point correction 0.526034 Eh
Thermal correction to Energy 0.555991 Eh
Thermal correction to Enthalpy 0.556935 Eh
Thermal correction to Gibbs Free Energy 0.461047 Eh
Sum of electronic and zero-point Energies -1251.970446 Eh
Sum of electronic and thermal Energies -1251.940489 Eh
Sum of electronic and thermal Enthalpies -1251.939544 Eh
Sum of electronic and thermal Free Energies -1252.035433 Eh

Spin

S^2

S**2 before annihilation = 0.7897

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6708 -5.0361 3.0102 6.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6591 -165.0636 -171.9680 -8.4062 3.2721 5.2947

JOB |

Energies

Energy Value Units
SCF Done: -1253.51984804 Eh

Energy Value Units
HF -1253.519848 Eh

Spin

S^2

S**2 before annihilation = 0.7907

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6831 -4.8879 2.8992 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8865 -166.4031 -173.3821 -8.3470 3.2303 5.2250

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