GENERAL INFO

Title: 000023387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 O 1
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: -1114.92840896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2196 -0.3525 0.1367 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4051 -107.9860 -105.9518 -3.2937 -1.2868 -5.0346

JOB |

Energies

Energy Value Units
SCF Done: -1114.92833513 Eh
Zero-point correction 0.254606 Eh
Thermal correction to Energy 0.270803 Eh
Thermal correction to Enthalpy 0.271747 Eh
Thermal correction to Gibbs Free Energy 0.209597 Eh
Sum of electronic and zero-point Energies -1114.673729 Eh
Sum of electronic and thermal Energies -1114.657532 Eh
Sum of electronic and thermal Enthalpies -1114.656588 Eh
Sum of electronic and thermal Free Energies -1114.718738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1733 0.4724 -0.5549 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2987 -107.3929 -105.1392 3.3225 -1.3925 4.3726

Report data Creative Commons License
This HTML file Creative Commons License