GENERAL INFO

Title: 000185362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1607.00483809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8489 -1.9939 -2.5429 5.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1158 -99.1354 -108.7393 2.8808 -10.6253 9.6200

JOB |

Energies

Energy Value Units
SCF Done: -1607.00482982 Eh
Zero-point correction 0.181003 Eh
Thermal correction to Energy 0.198944 Eh
Thermal correction to Enthalpy 0.199888 Eh
Thermal correction to Gibbs Free Energy 0.133796 Eh
Sum of electronic and zero-point Energies -1606.823827 Eh
Sum of electronic and thermal Energies -1606.805886 Eh
Sum of electronic and thermal Enthalpies -1606.804942 Eh
Sum of electronic and thermal Free Energies -1606.871034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8592 4.0929 2.7862 5.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4779 -97.8861 -109.0949 1.5452 13.8967 -1.1592

Report data Creative Commons License
This HTML file Creative Commons License