GENERAL INFO

Title: /22 22_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474359
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H17BN3O2
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: -1072.67679240 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 2.6280 -1.8439 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8720 -120.0220 -148.6585 7.1293 -7.0618 2.9929

JOB |

Energies

Energy Value Units
SCF Done: -1072.67679240 Eh
Zero-point correction 0.331240 Eh
Thermal correction to Energy 0.351842 Eh
Thermal correction to Enthalpy 0.352786 Eh
Thermal correction to Gibbs Free Energy 0.280251 Eh
Sum of electronic and zero-point Energies -1072.345553 Eh
Sum of electronic and thermal Energies -1072.324950 Eh
Sum of electronic and thermal Enthalpies -1072.324006 Eh
Sum of electronic and thermal Free Energies -1072.396542 Eh

Spin

S^2

S**2 before annihilation = 0.7882

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 2.6280 -1.8439 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8720 -120.0220 -148.6585 7.1293 -7.0618 2.9929

JOB |

Energies

Energy Value Units
SCF Done: -1073.83031620 Eh

Energy Value Units
HF -1073.8303162 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 2.8821 -1.9192 3.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6823 -119.9581 -149.9455 7.8598 -7.4256 3.1074

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