GENERAL INFO

Title: 000284881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO2
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: -998.558962957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9063 2.0307 1.1338 3.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2326 -70.8855 -89.5950 -1.0003 8.2476 -5.3087

JOB |

Energies

Energy Value Units
SCF Done: -998.558947026 Eh
Zero-point correction 0.208279 Eh
Thermal correction to Energy 0.222027 Eh
Thermal correction to Enthalpy 0.222971 Eh
Thermal correction to Gibbs Free Energy 0.166308 Eh
Sum of electronic and zero-point Energies -998.350668 Eh
Sum of electronic and thermal Energies -998.336920 Eh
Sum of electronic and thermal Enthalpies -998.335976 Eh
Sum of electronic and thermal Free Energies -998.392639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1503 1.9964 0.6584 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9000 -72.8700 -86.1258 -0.3686 8.9686 -7.0325

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