GENERAL INFO

Title: 000154864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1413.18891965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7914 -0.5142 -2.0551 2.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4494 -84.0553 -79.7235 0.1191 6.2784 2.7658

JOB |

Energies

Energy Value Units
SCF Done: -1413.18893685 Eh
Zero-point correction 0.088032 Eh
Thermal correction to Energy 0.099657 Eh
Thermal correction to Enthalpy 0.100602 Eh
Thermal correction to Gibbs Free Energy 0.047384 Eh
Sum of electronic and zero-point Energies -1413.100905 Eh
Sum of electronic and thermal Energies -1413.089279 Eh
Sum of electronic and thermal Enthalpies -1413.088335 Eh
Sum of electronic and thermal Free Energies -1413.141553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8465 -0.2455 2.0830 2.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2715 -79.2895 -78.5511 -10.3796 -4.8741 5.0148

Report data Creative Commons License
This HTML file Creative Commons License