GENERAL INFO

Title: 000230818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO3
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: -1151.03071055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2506 3.7964 -0.8235 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8420 -101.3984 -106.6274 9.1600 -1.5566 1.7287

JOB |

Energies

Energy Value Units
SCF Done: -1151.03076508 Eh
Zero-point correction 0.244212 Eh
Thermal correction to Energy 0.261122 Eh
Thermal correction to Enthalpy 0.262067 Eh
Thermal correction to Gibbs Free Energy 0.197921 Eh
Sum of electronic and zero-point Energies -1150.786553 Eh
Sum of electronic and thermal Energies -1150.769643 Eh
Sum of electronic and thermal Enthalpies -1150.768698 Eh
Sum of electronic and thermal Free Energies -1150.832844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -3.5407 -1.6175 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5764 -100.9518 -106.7150 7.5646 3.4844 -0.0376

Report data Creative Commons License
This HTML file Creative Commons License