GENERAL INFO

Title: /homoconjugation B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275184
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
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: -654.456443281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7578 -2.9879 -2.0155 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5206 -106.8004 -96.4777 -2.7601 -1.2088 -0.1142

JOB |

Energies

Energy Value Units
SCF Done: -654.456443281 Eh
Zero-point correction 0.245078 Eh
Thermal correction to Energy 0.259977 Eh
Thermal correction to Enthalpy 0.260921 Eh
Thermal correction to Gibbs Free Energy 0.205120 Eh
Sum of electronic and zero-point Energies -654.211366 Eh
Sum of electronic and thermal Energies -654.196467 Eh
Sum of electronic and thermal Enthalpies -654.195523 Eh
Sum of electronic and thermal Free Energies -654.251323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7578 -2.9879 -2.0155 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5206 -106.8004 -96.4777 -2.7601 -1.2088 -0.1142

Report data Creative Commons License
This HTML file Creative Commons License