GENERAL INFO

Title: /homoconjugation CS-32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275178
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H11O
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: -424.542534199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 3.8991 1.4689 4.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6764 -71.2201 -66.4657 0.9002 -0.1187 0.6756

JOB |

Energies

Energy Value Units
SCF Done: -424.542534199 Eh
Zero-point correction 0.177103 Eh
Thermal correction to Energy 0.185131 Eh
Thermal correction to Enthalpy 0.186075 Eh
Thermal correction to Gibbs Free Energy 0.145005 Eh
Sum of electronic and zero-point Energies -424.365431 Eh
Sum of electronic and thermal Energies -424.357403 Eh
Sum of electronic and thermal Enthalpies -424.356459 Eh
Sum of electronic and thermal Free Energies -424.397529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0205 3.8991 1.4689 4.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6764 -71.2201 -66.4657 0.9002 -0.1187 0.6756

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