GENERAL INFO

Title: 000074051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 O 2
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: -1303.31261550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 1.5187 2.0627 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9678 -70.4660 -75.7737 -6.0363 4.1958 0.9701

JOB |

Energies

Energy Value Units
SCF Done: -1303.31259245 Eh
Zero-point correction 0.129246 Eh
Thermal correction to Energy 0.140903 Eh
Thermal correction to Enthalpy 0.141848 Eh
Thermal correction to Gibbs Free Energy 0.090786 Eh
Sum of electronic and zero-point Energies -1303.183346 Eh
Sum of electronic and thermal Energies -1303.171689 Eh
Sum of electronic and thermal Enthalpies -1303.170745 Eh
Sum of electronic and thermal Free Energies -1303.221807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5696 0.4497 2.5538 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4331 -72.0318 -74.0541 -6.9967 1.7623 2.9294

Report data Creative Commons License
This HTML file Creative Commons License