GENERAL INFO

Title: 000244620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149095
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: -1115.12292046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7992 0.7657 -0.6653 2.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7023 -102.1716 -106.9202 -4.6424 -3.1485 1.6855

JOB |

Energies

Energy Value Units
SCF Done: -1115.12299630 Eh
Zero-point correction 0.271255 Eh
Thermal correction to Energy 0.286961 Eh
Thermal correction to Enthalpy 0.287905 Eh
Thermal correction to Gibbs Free Energy 0.227709 Eh
Sum of electronic and zero-point Energies -1114.851742 Eh
Sum of electronic and thermal Energies -1114.836035 Eh
Sum of electronic and thermal Enthalpies -1114.835091 Eh
Sum of electronic and thermal Free Energies -1114.895287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8291 -0.6608 0.6958 2.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4698 -101.3389 -106.8291 5.3200 3.3628 1.7991

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