GENERAL INFO

Title: /homoconjugation CS-36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275182
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H11
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -349.323644983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3147 -1.0857 1.4380 4.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8305 -64.8133 -63.7064 1.8404 -0.2318 0.5099

JOB |

Energies

Energy Value Units
SCF Done: -349.323644983 Eh
Zero-point correction 0.171825 Eh
Thermal correction to Energy 0.179048 Eh
Thermal correction to Enthalpy 0.179992 Eh
Thermal correction to Gibbs Free Energy 0.140956 Eh
Sum of electronic and zero-point Energies -349.151820 Eh
Sum of electronic and thermal Energies -349.144597 Eh
Sum of electronic and thermal Enthalpies -349.143653 Eh
Sum of electronic and thermal Free Energies -349.182689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3147 -1.0857 1.4380 4.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8305 -64.8133 -63.7064 1.8404 -0.2318 0.5099

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