GENERAL INFO

Title: /137 137_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476984
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H11BIN2
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: -819.192410645 Eh

Spin

S^2

S**2 before annihilation = 0.7692

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3712 1.0461 0.1124 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2881 -101.2140 -98.4349 -3.8521 4.0789 -5.9537

JOB |

Energies

Energy Value Units
SCF Done: -819.192410645 Eh
Zero-point correction 0.190819 Eh
Thermal correction to Energy 0.203554 Eh
Thermal correction to Enthalpy 0.204498 Eh
Thermal correction to Gibbs Free Energy 0.147250 Eh
Sum of electronic and zero-point Energies -819.001592 Eh
Sum of electronic and thermal Energies -818.988857 Eh
Sum of electronic and thermal Enthalpies -818.987912 Eh
Sum of electronic and thermal Free Energies -819.045161 Eh

Spin

S^2

S**2 before annihilation = 0.7692

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3712 1.0461 0.1124 2.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2881 -101.2140 -98.4349 -3.8521 4.0789 -5.9537

JOB |

Energies

Energy Value Units
SCF Done: -819.760478136 Eh

Energy Value Units
HF -819.7604781 Eh

Spin

S^2

S**2 before annihilation = 0.7668

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 1.8122 0.2569 3.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8708 -100.6107 -98.4905 -2.8625 3.9115 -6.1912

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