GENERAL INFO

Title: /enamine/toluene INT1c_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248763
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C26H41NO7Si
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1885.62266701 Eh
Zero-point correction 0.652264 Eh
Thermal correction to Energy 0.692077 Eh
Thermal correction to Enthalpy 0.693021 Eh
Thermal correction to Gibbs Free Energy 0.578704 Eh
Sum of electronic and zero-point Energies -1884.970403 Eh
Sum of electronic and thermal Energies -1884.930590 Eh
Sum of electronic and thermal Enthalpies -1884.929646 Eh
Sum of electronic and thermal Free Energies -1885.043963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3246 0.5570 -3.2548 3.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8386 -218.5460 -203.2924 -12.1456 -3.2934 -12.2292

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