GENERAL INFO

Title: /24 24_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474419
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33B2N4O4
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: -1921.27704233 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 1.7919 -5.5568 6.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9917 -232.3433 -271.9829 -7.5201 5.9627 3.5969

JOB |

Energies

Energy Value Units
SCF Done: -1921.27704233 Eh
Zero-point correction 0.621665 Eh
Thermal correction to Energy 0.660633 Eh
Thermal correction to Enthalpy 0.661578 Eh
Thermal correction to Gibbs Free Energy 0.544229 Eh
Sum of electronic and zero-point Energies -1920.655377 Eh
Sum of electronic and thermal Energies -1920.616409 Eh
Sum of electronic and thermal Enthalpies -1920.615465 Eh
Sum of electronic and thermal Free Energies -1920.732813 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 1.7919 -5.5568 6.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9917 -232.3433 -271.9829 -7.5201 5.9627 3.5969

JOB |

Energies

Energy Value Units
SCF Done: -1923.33694748 Eh

Energy Value Units
HF -1923.3369475 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5133 1.8925 -5.6634 6.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2753 -233.6824 -273.7728 -7.2217 6.2746 4.2300

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