GENERAL INFO

Title: 000046691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 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: -1610.39450294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7852 -4.8153 -0.6228 5.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0608 -118.9663 -113.1347 4.7849 1.2920 2.2355

JOB |

Energies

Energy Value Units
SCF Done: -1610.39446382 Eh
Zero-point correction 0.234757 Eh
Thermal correction to Energy 0.252019 Eh
Thermal correction to Enthalpy 0.252963 Eh
Thermal correction to Gibbs Free Energy 0.187880 Eh
Sum of electronic and zero-point Energies -1610.159707 Eh
Sum of electronic and thermal Energies -1610.142445 Eh
Sum of electronic and thermal Enthalpies -1610.141500 Eh
Sum of electronic and thermal Free Energies -1610.206584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1441 0.3857 -0.3880 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8046 -104.9482 -113.5984 -0.1739 2.3321 -1.3044

Report data Creative Commons License
This HTML file Creative Commons License