GENERAL INFO

Title: Figure4_TS23_freecarbene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314187
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C9H11N
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: -404.401777760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5371 5.3123 -1.2158 6.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9363 -64.0691 -60.7200 10.4671 -2.2791 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -404.401777760 Eh
Zero-point correction 0.176960 Eh
Thermal correction to Energy 0.185405 Eh
Thermal correction to Enthalpy 0.186349 Eh
Thermal correction to Gibbs Free Energy 0.143948 Eh
Sum of electronic and zero-point Energies -404.224818 Eh
Sum of electronic and thermal Energies -404.216373 Eh
Sum of electronic and thermal Enthalpies -404.215429 Eh
Sum of electronic and thermal Free Energies -404.257829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5371 5.3123 -1.2158 6.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9363 -64.0691 -60.7200 10.4671 -2.2791 -0.2853

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