GENERAL INFO

Title: Figure4_2_freecarbene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314188
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C9H11N
Calculation type: Geometry optimization Minimum
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: -404.410230513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2269 -7.0656 -2.3097 8.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4117 -61.7030 -61.3181 8.0038 5.7163 -0.5629

JOB |

Energies

Energy Value Units
SCF Done: -404.410230513 Eh
Zero-point correction 0.177131 Eh
Thermal correction to Energy 0.186583 Eh
Thermal correction to Enthalpy 0.187527 Eh
Thermal correction to Gibbs Free Energy 0.143058 Eh
Sum of electronic and zero-point Energies -404.233099 Eh
Sum of electronic and thermal Energies -404.223648 Eh
Sum of electronic and thermal Enthalpies -404.222703 Eh
Sum of electronic and thermal Free Energies -404.267172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2269 -7.0656 -2.3097 8.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4117 -61.7030 -61.3181 8.0038 5.7163 -0.5629

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