GENERAL INFO

Title: /127 127_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476770
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C9H11BIN2
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: -781.132301153 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1645 6.9298 -2.4636 7.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2644 -81.3301 -97.7210 -2.3645 3.6949 -11.4331

JOB |

Energies

Energy Value Units
SCF Done: -781.132301153 Eh
Zero-point correction 0.185156 Eh
Thermal correction to Energy 0.197497 Eh
Thermal correction to Enthalpy 0.198442 Eh
Thermal correction to Gibbs Free Energy 0.142955 Eh
Sum of electronic and zero-point Energies -780.947145 Eh
Sum of electronic and thermal Energies -780.934804 Eh
Sum of electronic and thermal Enthalpies -780.933859 Eh
Sum of electronic and thermal Free Energies -780.989346 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1645 6.9298 -2.4636 7.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2644 -81.3301 -97.7210 -2.3645 3.6949 -11.4331

JOB |

Energies

Energy Value Units
SCF Done: -781.661332856 Eh

Energy Value Units
HF -781.6613329 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3300 7.1301 -2.2752 7.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7621 -81.7300 -98.0602 -2.8040 3.2885 -11.6106

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