GENERAL INFO

Title: /129 129_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476811
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H36BN2O4
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: -1750.72519050 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1803 -0.9386 0.7046 5.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4247 -230.7071 -232.8083 12.1159 -4.3871 1.1309

JOB |

Energies

Energy Value Units
SCF Done: -1750.72519050 Eh
Zero-point correction 0.635488 Eh
Thermal correction to Energy 0.672807 Eh
Thermal correction to Enthalpy 0.673751 Eh
Thermal correction to Gibbs Free Energy 0.559574 Eh
Sum of electronic and zero-point Energies -1750.089702 Eh
Sum of electronic and thermal Energies -1750.052384 Eh
Sum of electronic and thermal Enthalpies -1750.051440 Eh
Sum of electronic and thermal Free Energies -1750.165617 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1803 -0.9386 0.7046 5.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4247 -230.7071 -232.8083 12.1159 -4.3870 1.1309

JOB |

Energies

Energy Value Units
SCF Done: -1752.60542382 Eh

Energy Value Units
HF -1752.6054238 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2446 -0.9087 0.6629 5.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4997 -232.1964 -233.7507 12.1433 -4.5289 1.6291

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