GENERAL INFO

Title: 000165310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 O 4
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: -1723.59614315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4469 6.3634 3.1885 7.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5876 -126.9412 -127.8864 -10.2455 6.1506 -2.9369

JOB |

Energies

Energy Value Units
SCF Done: -1723.59613465 Eh
Zero-point correction 0.243875 Eh
Thermal correction to Energy 0.264369 Eh
Thermal correction to Enthalpy 0.265314 Eh
Thermal correction to Gibbs Free Energy 0.190666 Eh
Sum of electronic and zero-point Energies -1723.352259 Eh
Sum of electronic and thermal Energies -1723.331765 Eh
Sum of electronic and thermal Enthalpies -1723.330821 Eh
Sum of electronic and thermal Free Energies -1723.405468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4786 -6.7752 2.1605 7.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1939 -122.7867 -126.6863 -9.8436 -7.3948 1.2740

Report data Creative Commons License
This HTML file Creative Commons License