GENERAL INFO

Title: 000113939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 3
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: -1152.20822041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1042 -1.5585 -0.3577 1.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8898 -94.3250 -101.5272 -5.4040 -4.2912 -0.5704

JOB |

Energies

Energy Value Units
SCF Done: -1152.20818721 Eh
Zero-point correction 0.267154 Eh
Thermal correction to Energy 0.284359 Eh
Thermal correction to Enthalpy 0.285303 Eh
Thermal correction to Gibbs Free Energy 0.220190 Eh
Sum of electronic and zero-point Energies -1151.941033 Eh
Sum of electronic and thermal Energies -1151.923829 Eh
Sum of electronic and thermal Enthalpies -1151.922884 Eh
Sum of electronic and thermal Free Energies -1151.987997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 -1.5219 0.5000 1.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4076 -95.1087 -101.3208 7.6145 -3.9846 -0.0540

Report data Creative Commons License
This HTML file Creative Commons License