GENERAL INFO

Title: 000261174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl4N2O2
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: -2449.15417832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7330 -2.0402 -5.0708 5.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5755 -120.8208 -127.8568 -1.5755 -2.1798 -2.7427

JOB |

Energies

Energy Value Units
SCF Done: -2449.15417649 Eh
Zero-point correction 0.204453 Eh
Thermal correction to Energy 0.224561 Eh
Thermal correction to Enthalpy 0.225505 Eh
Thermal correction to Gibbs Free Energy 0.150337 Eh
Sum of electronic and zero-point Energies -2448.949723 Eh
Sum of electronic and thermal Energies -2448.929616 Eh
Sum of electronic and thermal Enthalpies -2448.928671 Eh
Sum of electronic and thermal Free Energies -2449.003839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2449 -3.3533 -3.7584 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2743 -129.7130 -125.2379 11.2234 -3.9809 1.3205

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