GENERAL INFO

Title: /128 128_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476792
Program: Gaussian 16 ES64L-G16RevC.02
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: -781.127574157 Eh

Spin

S^2

S**2 before annihilation = 0.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 4.4742 2.2918 7.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3045 -97.7571 -91.0086 -12.2098 -2.6294 -2.0138

JOB |

Energies

Energy Value Units
SCF Done: -781.127574157 Eh
Zero-point correction 0.185888 Eh
Thermal correction to Energy 0.198488 Eh
Thermal correction to Enthalpy 0.199432 Eh
Thermal correction to Gibbs Free Energy 0.140284 Eh
Sum of electronic and zero-point Energies -780.941686 Eh
Sum of electronic and thermal Energies -780.929087 Eh
Sum of electronic and thermal Enthalpies -780.928142 Eh
Sum of electronic and thermal Free Energies -780.987290 Eh

Spin

S^2

S**2 before annihilation = 0.7858

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8561 4.4742 2.2918 7.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3045 -97.7571 -91.0086 -12.2098 -2.6294 -2.0138

JOB |

Energies

Energy Value Units
SCF Done: -781.657511220 Eh

Energy Value Units
HF -781.6575112 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7844 4.3766 2.1446 7.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8930 -97.8511 -91.5515 -12.3366 -2.2641 -2.1405

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