GENERAL INFO

Title: /21 21_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477210
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BIN2O
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: -1047.82102448 Eh

Spin

S^2

S**2 before annihilation = 0.8031

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 11.1987 -0.2429 11.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7314 -121.2048 -125.4384 31.2923 4.2403 0.7347

JOB |

Energies

Energy Value Units
SCF Done: -1047.82102448 Eh
Zero-point correction 0.245943 Eh
Thermal correction to Energy 0.263414 Eh
Thermal correction to Enthalpy 0.264358 Eh
Thermal correction to Gibbs Free Energy 0.193092 Eh
Sum of electronic and zero-point Energies -1047.575081 Eh
Sum of electronic and thermal Energies -1047.557611 Eh
Sum of electronic and thermal Enthalpies -1047.556666 Eh
Sum of electronic and thermal Free Energies -1047.627932 Eh

Spin

S^2

S**2 before annihilation = 0.8031

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 11.1987 -0.2429 11.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7313 -121.2048 -125.4384 31.2923 4.2403 0.7347

JOB |

Energies

Energy Value Units
SCF Done: -1048.64030842 Eh

Energy Value Units
HF -1048.6403084 Eh

Spin

S^2

S**2 before annihilation = 0.8015

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 11.1064 -0.2129 11.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6006 -122.6456 -125.6893 32.0700 4.2362 0.7882

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