GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248863
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C19H28BCuN2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1222.04045268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9721 6.1907 1.8425 7.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3450 -144.4562 -156.3944 12.0652 2.7988 1.8164

JOB |

Energies

Energy Value Units
SCF Done: -1222.04045268 Eh
Zero-point correction 0.445528 Eh
Thermal correction to Energy 0.472101 Eh
Thermal correction to Enthalpy 0.473045 Eh
Thermal correction to Gibbs Free Energy 0.387436 Eh
Sum of electronic and zero-point Energies -1221.594924 Eh
Sum of electronic and thermal Energies -1221.568352 Eh
Sum of electronic and thermal Enthalpies -1221.567407 Eh
Sum of electronic and thermal Free Energies -1221.653017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9721 6.1907 1.8425 7.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3449 -144.4562 -156.3944 12.0651 2.7988 1.8164

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