GENERAL INFO

Title: /51 51_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475058
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H21BIN2O
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: -1204.92015282 Eh

Spin

S^2

S**2 before annihilation = 0.7872

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9514 5.4557 2.8980 6.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2116 -118.3238 -149.1583 1.6893 -4.4279 2.0143

JOB |

Energies

Energy Value Units
SCF Done: -1204.92015282 Eh
Zero-point correction 0.359213 Eh
Thermal correction to Energy 0.382021 Eh
Thermal correction to Enthalpy 0.382966 Eh
Thermal correction to Gibbs Free Energy 0.299443 Eh
Sum of electronic and zero-point Energies -1204.560939 Eh
Sum of electronic and thermal Energies -1204.538131 Eh
Sum of electronic and thermal Enthalpies -1204.537187 Eh
Sum of electronic and thermal Free Energies -1204.620710 Eh

Spin

S^2

S**2 before annihilation = 0.7872

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9514 5.4557 2.8980 6.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2116 -118.3238 -149.1583 1.6893 -4.4279 2.0143

JOB |

Energies

Energy Value Units
SCF Done: -1205.90114561 Eh

Energy Value Units
HF -1205.9011456 Eh

Spin

S^2

S**2 before annihilation = 0.7879

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0174 5.3408 2.7707 6.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6277 -120.1398 -150.0006 1.2211 -4.1580 2.2530

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