GENERAL INFO

Title: /73 73_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475585
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H25B2N4O
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: -1157.96778939 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 2.6170 3.6879 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6216 -138.1624 -164.4268 -7.0694 -3.9186 -4.1004

JOB |

Energies

Energy Value Units
SCF Done: -1157.96778939 Eh
Zero-point correction 0.437396 Eh
Thermal correction to Energy 0.462791 Eh
Thermal correction to Enthalpy 0.463735 Eh
Thermal correction to Gibbs Free Energy 0.380398 Eh
Sum of electronic and zero-point Energies -1157.530394 Eh
Sum of electronic and thermal Energies -1157.504998 Eh
Sum of electronic and thermal Enthalpies -1157.504054 Eh
Sum of electronic and thermal Free Energies -1157.587392 Eh

Spin

S^2

S**2 before annihilation = 0.7875

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 2.6170 3.6879 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6216 -138.1624 -164.4268 -7.0694 -3.9186 -4.1004

JOB |

Energies

Energy Value Units
SCF Done: -1159.20732168 Eh

Energy Value Units
HF -1159.2073217 Eh

Spin

S^2

S**2 before annihilation = 0.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 2.6367 3.6518 4.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7096 -140.1289 -165.8632 -6.6215 -3.5226 -4.3615

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