GENERAL INFO

Title: /homoconjugation CS-34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275180
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H11
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: -387.378820857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2097 0.9015 -1.3542 4.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6404 -71.8096 -68.5677 0.9865 -3.6346 0.5887

JOB |

Energies

Energy Value Units
SCF Done: -387.378820857 Eh
Zero-point correction 0.175642 Eh
Thermal correction to Energy 0.184247 Eh
Thermal correction to Enthalpy 0.185191 Eh
Thermal correction to Gibbs Free Energy 0.142927 Eh
Sum of electronic and zero-point Energies -387.203178 Eh
Sum of electronic and thermal Energies -387.194574 Eh
Sum of electronic and thermal Enthalpies -387.193630 Eh
Sum of electronic and thermal Free Energies -387.235894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2097 0.9015 -1.3542 4.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6404 -71.8096 -68.5676 0.9865 -3.6346 0.5887

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