GENERAL INFO

Title: 000291916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1115.16140778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6984 -2.1917 1.2322 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7783 -108.6547 -101.7569 4.4926 0.5307 -1.6504

JOB |

Energies

Energy Value Units
SCF Done: -1115.16140959 Eh
Zero-point correction 0.269409 Eh
Thermal correction to Energy 0.286616 Eh
Thermal correction to Enthalpy 0.287560 Eh
Thermal correction to Gibbs Free Energy 0.221035 Eh
Sum of electronic and zero-point Energies -1114.892000 Eh
Sum of electronic and thermal Energies -1114.874794 Eh
Sum of electronic and thermal Enthalpies -1114.873850 Eh
Sum of electronic and thermal Free Energies -1114.940375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5783 1.0549 -1.2037 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6453 -102.2434 -101.9251 -4.3471 -1.7382 -1.2920

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