GENERAL INFO

Title: /89 89_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475936
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIN
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: -847.266278186 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4890 5.0275 0.3903 6.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4809 -125.7967 -109.0249 4.2379 0.4629 -1.5719

JOB |

Energies

Energy Value Units
SCF Done: -847.266278186 Eh
Zero-point correction 0.322797 Eh
Thermal correction to Energy 0.339313 Eh
Thermal correction to Enthalpy 0.340257 Eh
Thermal correction to Gibbs Free Energy 0.276479 Eh
Sum of electronic and zero-point Energies -846.943481 Eh
Sum of electronic and thermal Energies -846.926965 Eh
Sum of electronic and thermal Enthalpies -846.926021 Eh
Sum of electronic and thermal Free Energies -846.989799 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4890 5.0275 0.3903 6.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4810 -125.7967 -109.0249 4.2379 0.4629 -1.5719

JOB |

Energies

Energy Value Units
SCF Done: -847.866929948 Eh

Energy Value Units
HF -847.8669299 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3428 4.8667 0.3675 5.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6227 -126.4178 -109.6120 3.9047 0.4413 -1.5598

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