GENERAL INFO

Title: /29 29_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474520
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BIN3
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: -1028.00756174 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7428 3.7146 1.2264 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0434 -132.3186 -125.6747 9.2591 -5.7396 -6.0054

JOB |

Energies

Energy Value Units
SCF Done: -1028.00756174 Eh
Zero-point correction 0.256995 Eh
Thermal correction to Energy 0.273918 Eh
Thermal correction to Enthalpy 0.274863 Eh
Thermal correction to Gibbs Free Energy 0.208936 Eh
Sum of electronic and zero-point Energies -1027.750567 Eh
Sum of electronic and thermal Energies -1027.733643 Eh
Sum of electronic and thermal Enthalpies -1027.732699 Eh
Sum of electronic and thermal Free Energies -1027.798626 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7428 3.7146 1.2264 3.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0434 -132.3186 -125.6747 9.2591 -5.7396 -6.0054

JOB |

Energies

Energy Value Units
SCF Done: -1028.79492412 Eh

Energy Value Units
HF -1028.7949241 Eh

Spin

S^2

S**2 before annihilation = 0.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 4.3263 1.4440 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2692 -132.7097 -126.2136 9.6502 -6.8455 -6.8236

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