GENERAL INFO

Title: 000245894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H10Cl2N2O4
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: -2173.16974276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6797 -197.2263 -186.4321 28.0812 -9.5321 -10.8324

JOB |

Energies

Energy Value Units
SCF Done: -2173.16971927 Eh
Zero-point correction 0.265626 Eh
Thermal correction to Energy 0.289624 Eh
Thermal correction to Enthalpy 0.290568 Eh
Thermal correction to Gibbs Free Energy 0.209189 Eh
Sum of electronic and zero-point Energies -2172.904094 Eh
Sum of electronic and thermal Energies -2172.880096 Eh
Sum of electronic and thermal Enthalpies -2172.879151 Eh
Sum of electronic and thermal Free Energies -2172.960530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1940 -192.6502 -187.4939 28.8313 7.1900 12.3325

Report data Creative Commons License
This HTML file Creative Commons License