GENERAL INFO

Title: /homoconjugation CS-18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275164
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H10O2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -499.065280105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6658 3.3762 2.3823 4.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8116 -62.9330 -59.2355 3.0295 1.7437 -4.9775

JOB |

Energies

Energy Value Units
SCF Done: -499.065280105 Eh
Zero-point correction 0.174079 Eh
Thermal correction to Energy 0.182968 Eh
Thermal correction to Enthalpy 0.183913 Eh
Thermal correction to Gibbs Free Energy 0.139830 Eh
Sum of electronic and zero-point Energies -498.891201 Eh
Sum of electronic and thermal Energies -498.882312 Eh
Sum of electronic and thermal Enthalpies -498.881367 Eh
Sum of electronic and thermal Free Energies -498.925450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6658 3.3762 2.3823 4.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8116 -62.9330 -59.2355 3.0295 1.7437 -4.9775

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