GENERAL INFO

Title: /homoconjugation CS-19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275165
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H9O2
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: -498.542977086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0366 6.9846 2.6305 7.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0424 -77.2983 -67.3919 6.5198 2.2993 -1.7092

JOB |

Energies

Energy Value Units
SCF Done: -498.542977086 Eh
Zero-point correction 0.159888 Eh
Thermal correction to Energy 0.168580 Eh
Thermal correction to Enthalpy 0.169525 Eh
Thermal correction to Gibbs Free Energy 0.126231 Eh
Sum of electronic and zero-point Energies -498.383089 Eh
Sum of electronic and thermal Energies -498.374397 Eh
Sum of electronic and thermal Enthalpies -498.373452 Eh
Sum of electronic and thermal Free Energies -498.416746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0366 6.9846 2.6305 7.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0424 -77.2983 -67.3919 6.5198 2.2993 -1.7092

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