GENERAL INFO

Title: 000216465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2O7
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: -2100.04307335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5005 -0.8951 -1.3656 4.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7363 -127.7922 -168.9253 2.7814 -1.5584 6.3066

JOB |

Energies

Energy Value Units
SCF Done: -2100.04308203 Eh
Zero-point correction 0.256151 Eh
Thermal correction to Energy 0.281626 Eh
Thermal correction to Enthalpy 0.282571 Eh
Thermal correction to Gibbs Free Energy 0.199456 Eh
Sum of electronic and zero-point Energies -2099.786931 Eh
Sum of electronic and thermal Energies -2099.761456 Eh
Sum of electronic and thermal Enthalpies -2099.760511 Eh
Sum of electronic and thermal Free Energies -2099.843626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5119 -0.3868 1.5530 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4164 -128.4832 -170.7457 -8.4253 -3.2237 -3.4429

Report data Creative Commons License
This HTML file Creative Commons License