GENERAL INFO

Title: /homoconjugation CS-25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275171
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H9O
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: -461.380249380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 -7.9403 2.2836 8.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5284 -90.6816 -70.6920 -1.3872 -1.4675 7.5933

JOB |

Energies

Energy Value Units
SCF Done: -461.380249380 Eh
Zero-point correction 0.159247 Eh
Thermal correction to Energy 0.167642 Eh
Thermal correction to Enthalpy 0.168586 Eh
Thermal correction to Gibbs Free Energy 0.126482 Eh
Sum of electronic and zero-point Energies -461.221002 Eh
Sum of electronic and thermal Energies -461.212608 Eh
Sum of electronic and thermal Enthalpies -461.211664 Eh
Sum of electronic and thermal Free Energies -461.253768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 -7.9403 2.2836 8.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5284 -90.6816 -70.6920 -1.3872 -1.4675 7.5933

Report data Creative Commons License
This HTML file Creative Commons License