GENERAL INFO

Title: /homoconjugation CS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275148
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H17O
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: -580.474393574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6676 2.0894 1.0720 4.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1470 -95.8310 -92.7487 0.1296 -1.8107 0.3201

JOB |

Energies

Energy Value Units
SCF Done: -580.474393574 Eh
Zero-point correction 0.264078 Eh
Thermal correction to Energy 0.278014 Eh
Thermal correction to Enthalpy 0.278958 Eh
Thermal correction to Gibbs Free Energy 0.225631 Eh
Sum of electronic and zero-point Energies -580.210316 Eh
Sum of electronic and thermal Energies -580.196380 Eh
Sum of electronic and thermal Enthalpies -580.195436 Eh
Sum of electronic and thermal Free Energies -580.248763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6676 2.0894 1.0720 4.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1470 -95.8310 -92.7487 0.1296 -1.8107 0.3200

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