GENERAL INFO

Title: 000222389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO3
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: -1190.28186942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1107 -1.7657 1.9658 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4685 -109.0758 -111.0088 5.0389 -6.3815 0.5780

JOB |

Energies

Energy Value Units
SCF Done: -1190.28186347 Eh
Zero-point correction 0.273425 Eh
Thermal correction to Energy 0.292062 Eh
Thermal correction to Enthalpy 0.293006 Eh
Thermal correction to Gibbs Free Energy 0.222089 Eh
Sum of electronic and zero-point Energies -1190.008438 Eh
Sum of electronic and thermal Energies -1189.989801 Eh
Sum of electronic and thermal Enthalpies -1189.988857 Eh
Sum of electronic and thermal Free Energies -1190.059775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9514 -2.7616 -0.0006 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7967 -110.5370 -109.2159 9.4089 0.0203 -0.0731

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