GENERAL INFO

Title: 000232101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O4
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: -1794.98672969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3671 0.3167 1.7507 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0548 -129.9516 -118.5119 8.7855 7.2159 -7.0089

JOB |

Energies

Energy Value Units
SCF Done: -1794.98668961 Eh
Zero-point correction 0.252125 Eh
Thermal correction to Energy 0.273161 Eh
Thermal correction to Enthalpy 0.274105 Eh
Thermal correction to Gibbs Free Energy 0.196439 Eh
Sum of electronic and zero-point Energies -1794.734564 Eh
Sum of electronic and thermal Energies -1794.713528 Eh
Sum of electronic and thermal Enthalpies -1794.712584 Eh
Sum of electronic and thermal Free Energies -1794.790251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3246 -0.1177 1.7835 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9111 -127.3376 -120.2377 7.2111 -8.7198 7.6263

Report data Creative Commons License
This HTML file Creative Commons License