GENERAL INFO

Title: 000117493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 O 2
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: -1037.81382723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1205 -2.4352 -1.5365 4.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2145 -102.3177 -77.7613 3.4910 8.2579 -0.8464

JOB |

Energies

Energy Value Units
SCF Done: -1037.81384243 Eh
Zero-point correction 0.236942 Eh
Thermal correction to Energy 0.251602 Eh
Thermal correction to Enthalpy 0.252546 Eh
Thermal correction to Gibbs Free Energy 0.195108 Eh
Sum of electronic and zero-point Energies -1037.576900 Eh
Sum of electronic and thermal Energies -1037.562240 Eh
Sum of electronic and thermal Enthalpies -1037.561296 Eh
Sum of electronic and thermal Free Energies -1037.618735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9724 2.2633 2.0201 4.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2944 -100.7262 -79.0528 -2.6864 -9.2949 -5.0897

Report data Creative Commons License
This HTML file Creative Commons License