GENERAL INFO

Title: 000230854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO2
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: -1074.65752737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4803 -0.4848 -1.0998 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3405 -95.1886 -95.0827 0.7794 3.8495 -0.4766

JOB |

Energies

Energy Value Units
SCF Done: -1074.65750816 Eh
Zero-point correction 0.220494 Eh
Thermal correction to Energy 0.234677 Eh
Thermal correction to Enthalpy 0.235621 Eh
Thermal correction to Gibbs Free Energy 0.177512 Eh
Sum of electronic and zero-point Energies -1074.437014 Eh
Sum of electronic and thermal Energies -1074.422831 Eh
Sum of electronic and thermal Enthalpies -1074.421887 Eh
Sum of electronic and thermal Free Energies -1074.479996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4995 -0.8188 -0.8693 1.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8610 -95.3528 -94.6345 1.4931 2.7994 -0.1847

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