GENERAL INFO

Title: 000271861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12Cl4O5
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: -3060.01775242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1595 -2.0909 0.7522 9.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1745 -213.7433 -204.6958 -3.9954 -1.3262 0.7872

JOB |

Energies

Energy Value Units
SCF Done: -3060.01765838 Eh
Zero-point correction 0.282155 Eh
Thermal correction to Energy 0.310271 Eh
Thermal correction to Enthalpy 0.311215 Eh
Thermal correction to Gibbs Free Energy 0.219063 Eh
Sum of electronic and zero-point Energies -3059.735503 Eh
Sum of electronic and thermal Energies -3059.707388 Eh
Sum of electronic and thermal Enthalpies -3059.706444 Eh
Sum of electronic and thermal Free Energies -3059.798596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0725 1.9171 -1.6845 9.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6774 -207.4118 -211.0915 2.2757 1.0281 4.2368

Report data Creative Commons License
This HTML file Creative Commons License