GENERAL INFO

Title: /78 78_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475676
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIN4
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: -1005.99193496 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9291 3.6685 4.2288 9.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0564 -97.6390 -116.5865 -5.8990 -0.8672 -3.6805

JOB |

Energies

Energy Value Units
SCF Done: -1005.99193496 Eh
Zero-point correction 0.242846 Eh
Thermal correction to Energy 0.259613 Eh
Thermal correction to Enthalpy 0.260557 Eh
Thermal correction to Gibbs Free Energy 0.189535 Eh
Sum of electronic and zero-point Energies -1005.749089 Eh
Sum of electronic and thermal Energies -1005.732322 Eh
Sum of electronic and thermal Enthalpies -1005.731378 Eh
Sum of electronic and thermal Free Energies -1005.802400 Eh

Spin

S^2

S**2 before annihilation = 0.7864

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9291 3.6685 4.2288 9.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0564 -97.6390 -116.5865 -5.8990 -0.8672 -3.6805

JOB |

Energies

Energy Value Units
SCF Done: -1006.76146115 Eh

Energy Value Units
HF -1006.7614611 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8217 3.5583 4.0329 9.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1809 -97.9628 -117.7578 -5.7122 -0.4622 -3.6789

Report data Creative Commons License
This HTML file Creative Commons License