GENERAL INFO

Title: 000050914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1489.31644551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -1.3786 -0.0620 1.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1818 -79.4900 -88.5933 15.0735 0.5692 0.7272

JOB |

Energies

Energy Value Units
SCF Done: -1489.31646487 Eh
Zero-point correction 0.100508 Eh
Thermal correction to Energy 0.112702 Eh
Thermal correction to Enthalpy 0.113646 Eh
Thermal correction to Gibbs Free Energy 0.061210 Eh
Sum of electronic and zero-point Energies -1489.215956 Eh
Sum of electronic and thermal Energies -1489.203763 Eh
Sum of electronic and thermal Enthalpies -1489.202819 Eh
Sum of electronic and thermal Free Energies -1489.255255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 1.2910 -0.0027 1.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7143 -70.0288 -88.6370 -4.8407 0.0193 -0.0267

Report data Creative Commons License
This HTML file Creative Commons License