GENERAL INFO

Title: Figure4_TS23_CCH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314193
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H13N
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -443.814256356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4314 -2.6788 -0.4057 3.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4108 -60.6958 -69.6476 3.0566 -1.2388 2.6397

JOB |

Energies

Energy Value Units
SCF Done: -443.814256356 Eh
Zero-point correction 0.206178 Eh
Thermal correction to Energy 0.215825 Eh
Thermal correction to Enthalpy 0.216770 Eh
Thermal correction to Gibbs Free Energy 0.171744 Eh
Sum of electronic and zero-point Energies -443.608078 Eh
Sum of electronic and thermal Energies -443.598431 Eh
Sum of electronic and thermal Enthalpies -443.597487 Eh
Sum of electronic and thermal Free Energies -443.642513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -2.6788 -0.4057 3.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4108 -60.6958 -69.6476 3.0566 -1.2388 2.6397

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