GENERAL INFO

Title: Figure4_3_freecarbene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314186
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: -404.439190188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0789 3.0335 -0.2732 3.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5055 -64.0920 -60.2908 10.3921 0.3841 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -404.439190188 Eh
Zero-point correction 0.179058 Eh
Thermal correction to Energy 0.187771 Eh
Thermal correction to Enthalpy 0.188715 Eh
Thermal correction to Gibbs Free Energy 0.144949 Eh
Sum of electronic and zero-point Energies -404.260132 Eh
Sum of electronic and thermal Energies -404.251419 Eh
Sum of electronic and thermal Enthalpies -404.250475 Eh
Sum of electronic and thermal Free Energies -404.294242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0789 3.0335 -0.2732 3.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5055 -64.0920 -60.2908 10.3921 0.3841 0.0140

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